NPASS drugs

Drug Information

Drug ID:	NPD6683
Drug Name:	Inecalcitol
Molecular Formula:	C26H40O3
Canonical SMILES:	O[C@H]1C[C@H](O)CC(=C/C=C/2CCC[C@]3([C@@H]2CC[C@@H]3[C@@H](CC#CC(O)(C)C)C)C)C1
Standard InCHI:	InChI=1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24-,26-/m1/s1
Standard InCHIKey:	HHGRMHMXKPQNGF-WNSNRMDMSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6683

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	96
0.1-0.2	763
0.2-0.3	3673
0.3-0.4	11344
0.4-0.5	7050
0.5-0.6	5552
0.6-0.7	2056
0.7-0.8	339
0.8-0.85	5
0.85-0.9	11
0.9-0.95	1
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9091	NPC324772
High Similarity	0.8974	NPC320525
High Similarity	0.88	NPC329090
High Similarity	0.88	NPC27395
High Similarity	0.8767	NPC269877
High Similarity	0.8767	NPC167272
High Similarity	0.875	NPC320548
High Similarity	0.8684	NPC319090
High Similarity	0.8684	NPC328104
High Similarity	0.8649	NPC49422
High Similarity	0.8649	NPC9161
High Similarity	0.8571	NPC315261
Intermediate Similarity	0.8272	NPC470383
Intermediate Similarity	0.8125	NPC87604
Intermediate Similarity	0.8	NPC198968
Intermediate Similarity	0.8	NPC155986
Intermediate Similarity	0.8	NPC318495
Intermediate Similarity	0.7976	NPC474493
Intermediate Similarity	0.7952	NPC189972
Intermediate Similarity	0.7927	NPC26117
Intermediate Similarity	0.7901	NPC76931
Intermediate Similarity	0.7901	NPC307965
Intermediate Similarity	0.7901	NPC18603
Intermediate Similarity	0.7875	NPC321016
Intermediate Similarity	0.7875	NPC107059
Intermediate Similarity	0.7875	NPC321381
Intermediate Similarity	0.7857	NPC113978
Intermediate Similarity	0.7831	NPC209620
Intermediate Similarity	0.7831	NPC23852
Intermediate Similarity	0.7805	NPC328714
Intermediate Similarity	0.7791	NPC152808
Intermediate Similarity	0.7791	NPC201273
Intermediate Similarity	0.7791	NPC6391
Intermediate Similarity	0.7791	NPC293287
Intermediate Similarity	0.775	NPC230301
Intermediate Similarity	0.775	NPC28657
Intermediate Similarity	0.775	NPC134847
Intermediate Similarity	0.775	NPC136188
Intermediate Similarity	0.775	NPC288035
Intermediate Similarity	0.775	NPC304309
Intermediate Similarity	0.775	NPC22105
Intermediate Similarity	0.775	NPC162742
Intermediate Similarity	0.775	NPC285893
Intermediate Similarity	0.7738	NPC470614
Intermediate Similarity	0.7738	NPC50964
Intermediate Similarity	0.7738	NPC1272
Intermediate Similarity	0.7727	NPC470361
Intermediate Similarity	0.7722	NPC474140
Intermediate Similarity	0.7711	NPC241290
Intermediate Similarity	0.7711	NPC164840
Intermediate Similarity	0.7711	NPC209944
Intermediate Similarity	0.7701	NPC475313
Intermediate Similarity	0.7683	NPC31828
Intermediate Similarity	0.7683	NPC477522
Intermediate Similarity	0.7683	NPC285761
Intermediate Similarity	0.7683	NPC473943
Intermediate Similarity	0.7683	NPC474216
Intermediate Similarity	0.7674	NPC470360
Intermediate Similarity	0.7667	NPC310013
Intermediate Similarity	0.7662	NPC160209
Intermediate Similarity	0.7654	NPC240604
Intermediate Similarity	0.7654	NPC113733
Intermediate Similarity	0.7654	NPC300324
Intermediate Similarity	0.7647	NPC470384
Intermediate Similarity	0.764	NPC3345
Intermediate Similarity	0.764	NPC291484
Intermediate Similarity	0.764	NPC80561
Intermediate Similarity	0.764	NPC204188
Intermediate Similarity	0.764	NPC329596
Intermediate Similarity	0.764	NPC11216
Intermediate Similarity	0.7619	NPC47761
Intermediate Similarity	0.7619	NPC264245
Intermediate Similarity	0.7614	NPC470542
Intermediate Similarity	0.7614	NPC2158
Intermediate Similarity	0.759	NPC28862
Intermediate Similarity	0.759	NPC273410
Intermediate Similarity	0.759	NPC143182
Intermediate Similarity	0.759	NPC109546
Intermediate Similarity	0.759	NPC81306
Intermediate Similarity	0.759	NPC472463
Intermediate Similarity	0.759	NPC80530
Intermediate Similarity	0.759	NPC84694
Intermediate Similarity	0.759	NPC47982
Intermediate Similarity	0.7586	NPC6605
Intermediate Similarity	0.7586	NPC94462
Intermediate Similarity	0.7586	NPC269058
Intermediate Similarity	0.7586	NPC299068
Intermediate Similarity	0.7586	NPC71520
Intermediate Similarity	0.7586	NPC261266
Intermediate Similarity	0.7561	NPC34019
Intermediate Similarity	0.7561	NPC31037
Intermediate Similarity	0.7558	NPC238485
Intermediate Similarity	0.7558	NPC205845
Intermediate Similarity	0.7558	NPC209802
Intermediate Similarity	0.7558	NPC124172
Intermediate Similarity	0.7556	NPC97404
Intermediate Similarity	0.7556	NPC41554
Intermediate Similarity	0.7531	NPC471468
Intermediate Similarity	0.7531	NPC471723
Intermediate Similarity	0.7531	NPC141071
Intermediate Similarity	0.7531	NPC257347
Intermediate Similarity	0.7529	NPC101462
Intermediate Similarity	0.7529	NPC201852
Intermediate Similarity	0.7529	NPC30166
Intermediate Similarity	0.7529	NPC49964
Intermediate Similarity	0.7529	NPC248886
Intermediate Similarity	0.7528	NPC101886
Intermediate Similarity	0.75	NPC236237
Intermediate Similarity	0.75	NPC234193
Intermediate Similarity	0.75	NPC322313
Intermediate Similarity	0.75	NPC271967
Intermediate Similarity	0.75	NPC102253
Intermediate Similarity	0.75	NPC13554
Intermediate Similarity	0.75	NPC68443
Intermediate Similarity	0.7471	NPC474349
Intermediate Similarity	0.7471	NPC474189
Intermediate Similarity	0.747	NPC275910
Intermediate Similarity	0.747	NPC186191
Intermediate Similarity	0.747	NPC205455
Intermediate Similarity	0.747	NPC6978
Intermediate Similarity	0.747	NPC477514
Intermediate Similarity	0.747	NPC138621
Intermediate Similarity	0.747	NPC167037
Intermediate Similarity	0.747	NPC244385
Intermediate Similarity	0.7468	NPC470041
Intermediate Similarity	0.7444	NPC245410
Intermediate Similarity	0.7444	NPC475751
Intermediate Similarity	0.7444	NPC14380
Intermediate Similarity	0.7444	NPC473956
Intermediate Similarity	0.7444	NPC192437
Intermediate Similarity	0.7444	NPC470390
Intermediate Similarity	0.7444	NPC270511
Intermediate Similarity	0.7442	NPC232023
Intermediate Similarity	0.7442	NPC477818
Intermediate Similarity	0.7442	NPC110778
Intermediate Similarity	0.7442	NPC475789
Intermediate Similarity	0.7442	NPC474634
Intermediate Similarity	0.7439	NPC247325
Intermediate Similarity	0.7439	NPC63958
Intermediate Similarity	0.7439	NPC237460
Intermediate Similarity	0.7439	NPC134330
Intermediate Similarity	0.7439	NPC244488
Intermediate Similarity	0.7439	NPC96319
Intermediate Similarity	0.7439	NPC189883
Intermediate Similarity	0.7439	NPC129165
Intermediate Similarity	0.7416	NPC212596
Intermediate Similarity	0.7416	NPC474668
Intermediate Similarity	0.7416	NPC4574
Intermediate Similarity	0.7412	NPC82986
Intermediate Similarity	0.7412	NPC474752
Intermediate Similarity	0.7412	NPC7505
Intermediate Similarity	0.7412	NPC474759
Intermediate Similarity	0.7412	NPC249423
Intermediate Similarity	0.7412	NPC474531
Intermediate Similarity	0.7412	NPC474683
Intermediate Similarity	0.7412	NPC6707
Intermediate Similarity	0.7412	NPC474731
Intermediate Similarity	0.7407	NPC306727
Intermediate Similarity	0.7407	NPC471797
Intermediate Similarity	0.7403	NPC149680
Intermediate Similarity	0.7391	NPC127718
Intermediate Similarity	0.7391	NPC65402
Intermediate Similarity	0.7391	NPC209662
Intermediate Similarity	0.7386	NPC24277
Intermediate Similarity	0.7381	NPC30986
Intermediate Similarity	0.7381	NPC116119
Intermediate Similarity	0.7381	NPC80297
Intermediate Similarity	0.7381	NPC1319
Intermediate Similarity	0.7381	NPC209430
Intermediate Similarity	0.7381	NPC472742
Intermediate Similarity	0.7381	NPC475727
Intermediate Similarity	0.7375	NPC167706
Intermediate Similarity	0.7375	NPC242001
Intermediate Similarity	0.7356	NPC127606
Intermediate Similarity	0.7356	NPC185568
Intermediate Similarity	0.7356	NPC475798
Intermediate Similarity	0.7356	NPC231310
Intermediate Similarity	0.7349	NPC471798
Intermediate Similarity	0.7349	NPC214570
Intermediate Similarity	0.7333	NPC26959
Intermediate Similarity	0.7333	NPC268406
Intermediate Similarity	0.7333	NPC109744
Intermediate Similarity	0.7326	NPC20853
Intermediate Similarity	0.7326	NPC218616
Intermediate Similarity	0.7326	NPC5985
Intermediate Similarity	0.7326	NPC202389
Intermediate Similarity	0.7326	NPC296701
Intermediate Similarity	0.7317	NPC103822
Intermediate Similarity	0.7317	NPC32832
Intermediate Similarity	0.7312	NPC8774
Intermediate Similarity	0.7308	NPC472255
Intermediate Similarity	0.7308	NPC472253
Intermediate Similarity	0.7303	NPC304083
Intermediate Similarity	0.7303	NPC149224
Intermediate Similarity	0.7294	NPC236112
Intermediate Similarity	0.7294	NPC475679
Intermediate Similarity	0.7284	NPC471799
Intermediate Similarity	0.7273	NPC157257
Intermediate Similarity	0.7273	NPC266511
Intermediate Similarity	0.7273	NPC300442

Drug Structure

NPD6683 OpenBabel08211710072D 32 34 0 0 1 0 0 0 0 0999 V2000 -2.2382 -1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 -5.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -5.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -2.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -3.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -1.2601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5180 -4.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 -5.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 -6.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 5 7 1 0 0 0 0 5 13 3 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 19 2 3 0 0 0 10 20 2 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 1 1 1 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 21 27 1 6 0 0 0 22 28 1 1 0 0 0 23 26 1 1 0 0 0 24 26 1 6 0 0 0 25 29 1 0 0 0 0 26 4 1 1 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015725
DrugBank	DB04796
ChEMBL	CHEMBL2105107
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6915835
ChEBI
CAS Number	163217-09-2

Drug Properties

Molecular Weight	400.30
ALogP	0.9936
MLogP	3.99
XLogP	5.538
HDA	3
HBD	3
Rotatable Bonds	10
TPSA	60.69
RO5 Violation	1