NPASS drugs

Drug Information

Drug ID:	NPD7152
Drug Name:	Dihydrotachysterol
Molecular Formula:	C28H46O
Canonical SMILES:	O[C@H]1CC[C@@H](/C(=C/C=C/2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/C(C(C)C)C)C)C)/C1)C
Standard InCHI:	InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20?,21-,22+,25-,26+,27-,28+/m0/s1
Standard InCHIKey:	ILYCWAKSDCYMBB-KWOSLRGBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7152

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	85
0.1-0.2	701
0.2-0.3	3626
0.3-0.4	11547
0.4-0.5	6975
0.5-0.6	5017
0.6-0.7	2312
0.7-0.8	499
0.8-0.85	95
0.85-0.9	22
0.9-0.95	7
0.95-1	4

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	0.9848	NPC49422
High Similarity	0.9848	NPC9161
High Similarity	0.9697	NPC269877
High Similarity	0.9697	NPC167272
High Similarity	0.9167	NPC307965
High Similarity	0.9167	NPC76931
High Similarity	0.9167	NPC18603
High Similarity	0.9143	NPC27395
High Similarity	0.9143	NPC329090
High Similarity	0.9014	NPC328104
High Similarity	0.9014	NPC319090
High Similarity	0.8889	NPC315261
High Similarity	0.8889	NPC113733
High Similarity	0.875	NPC162742
High Similarity	0.875	NPC288035
High Similarity	0.875	NPC304309
High Similarity	0.875	NPC22105
High Similarity	0.875	NPC28657
High Similarity	0.875	NPC230301
High Similarity	0.875	NPC134847
High Similarity	0.875	NPC285893
High Similarity	0.875	NPC136188
High Similarity	0.863	NPC321381
High Similarity	0.863	NPC240604
High Similarity	0.863	NPC134330
High Similarity	0.863	NPC129165
High Similarity	0.863	NPC321016
High Similarity	0.863	NPC300324
High Similarity	0.863	NPC107059
High Similarity	0.8514	NPC155986
High Similarity	0.8514	NPC34019
High Similarity	0.8514	NPC318495
High Similarity	0.8514	NPC198968
Intermediate Similarity	0.8493	NPC141071
Intermediate Similarity	0.8493	NPC471723
Intermediate Similarity	0.8493	NPC257347
Intermediate Similarity	0.8493	NPC471468
Intermediate Similarity	0.8472	NPC68443
Intermediate Similarity	0.8429	NPC160209
Intermediate Similarity	0.8421	NPC164840
Intermediate Similarity	0.8421	NPC234193
Intermediate Similarity	0.8421	NPC241290
Intermediate Similarity	0.8421	NPC209944
Intermediate Similarity	0.8421	NPC324772
Intermediate Similarity	0.8406	NPC149680
Intermediate Similarity	0.84	NPC474216
Intermediate Similarity	0.84	NPC473943
Intermediate Similarity	0.84	NPC477522
Intermediate Similarity	0.84	NPC87604
Intermediate Similarity	0.84	NPC186191
Intermediate Similarity	0.84	NPC205455
Intermediate Similarity	0.8378	NPC237460
Intermediate Similarity	0.8378	NPC189883
Intermediate Similarity	0.8378	NPC470362
Intermediate Similarity	0.8312	NPC47761
Intermediate Similarity	0.8312	NPC320525
Intermediate Similarity	0.8312	NPC264245
Intermediate Similarity	0.8289	NPC84694
Intermediate Similarity	0.8289	NPC28862
Intermediate Similarity	0.8289	NPC143182
Intermediate Similarity	0.8289	NPC47982
Intermediate Similarity	0.8289	NPC109546
Intermediate Similarity	0.8289	NPC328714
Intermediate Similarity	0.8289	NPC81306
Intermediate Similarity	0.8228	NPC238485
Intermediate Similarity	0.8228	NPC474493
Intermediate Similarity	0.8219	NPC471799
Intermediate Similarity	0.8219	NPC474140
Intermediate Similarity	0.8205	NPC49964
Intermediate Similarity	0.8205	NPC50964
Intermediate Similarity	0.8205	NPC201852
Intermediate Similarity	0.8194	NPC145498
Intermediate Similarity	0.8182	NPC26117
Intermediate Similarity	0.8169	NPC208999
Intermediate Similarity	0.8158	NPC244385
Intermediate Similarity	0.8158	NPC6978
Intermediate Similarity	0.8158	NPC318136
Intermediate Similarity	0.8158	NPC302041
Intermediate Similarity	0.8158	NPC138621
Intermediate Similarity	0.8158	NPC167037
Intermediate Similarity	0.8158	NPC285761
Intermediate Similarity	0.8158	NPC275910
Intermediate Similarity	0.8158	NPC85346
Intermediate Similarity	0.8158	NPC65897
Intermediate Similarity	0.8133	NPC244488
Intermediate Similarity	0.8133	NPC46160
Intermediate Similarity	0.8133	NPC202642
Intermediate Similarity	0.8133	NPC96319
Intermediate Similarity	0.8133	NPC247325
Intermediate Similarity	0.8116	NPC290367
Intermediate Similarity	0.8108	NPC471797
Intermediate Similarity	0.8108	NPC243342
Intermediate Similarity	0.8108	NPC469533
Intermediate Similarity	0.8108	NPC469593
Intermediate Similarity	0.8108	NPC477138
Intermediate Similarity	0.8108	NPC469534
Intermediate Similarity	0.8101	NPC320548
Intermediate Similarity	0.8101	NPC470384
Intermediate Similarity	0.8082	NPC242001
Intermediate Similarity	0.8077	NPC474731
Intermediate Similarity	0.8077	NPC7505
Intermediate Similarity	0.8077	NPC474752
Intermediate Similarity	0.8077	NPC209620
Intermediate Similarity	0.8077	NPC474531
Intermediate Similarity	0.8077	NPC474759
Intermediate Similarity	0.8077	NPC474683
Intermediate Similarity	0.8077	NPC82986
Intermediate Similarity	0.8077	NPC23852
Intermediate Similarity	0.8077	NPC470383
Intermediate Similarity	0.8052	NPC80530
Intermediate Similarity	0.8052	NPC209430
Intermediate Similarity	0.8052	NPC273410
Intermediate Similarity	0.8052	NPC1319
Intermediate Similarity	0.8052	NPC30986
Intermediate Similarity	0.8028	NPC45782
Intermediate Similarity	0.8026	NPC214570
Intermediate Similarity	0.8	NPC322353
Intermediate Similarity	0.8	NPC291503
Intermediate Similarity	0.8	NPC69383
Intermediate Similarity	0.8	NPC313179
Intermediate Similarity	0.8	NPC231310
Intermediate Similarity	0.8	NPC171148
Intermediate Similarity	0.8	NPC33913
Intermediate Similarity	0.8	NPC477009
Intermediate Similarity	0.8	NPC118508
Intermediate Similarity	0.8	NPC238352
Intermediate Similarity	0.8	NPC205845
Intermediate Similarity	0.8	NPC121744
Intermediate Similarity	0.7975	NPC470614
Intermediate Similarity	0.7975	NPC202389
Intermediate Similarity	0.7975	NPC218616
Intermediate Similarity	0.7975	NPC5985
Intermediate Similarity	0.7975	NPC1272
Intermediate Similarity	0.7975	NPC101462
Intermediate Similarity	0.7975	NPC189972
Intermediate Similarity	0.7975	NPC296701
Intermediate Similarity	0.7975	NPC20853
Intermediate Similarity	0.7973	NPC182717
Intermediate Similarity	0.7949	NPC322313
Intermediate Similarity	0.7949	NPC236237
Intermediate Similarity	0.7949	NPC13554
Intermediate Similarity	0.7949	NPC102253
Intermediate Similarity	0.7949	NPC236112
Intermediate Similarity	0.7945	NPC475728
Intermediate Similarity	0.7922	NPC477514
Intermediate Similarity	0.7922	NPC312328
Intermediate Similarity	0.7917	NPC32055
Intermediate Similarity	0.7901	NPC274448
Intermediate Similarity	0.7901	NPC157257
Intermediate Similarity	0.7895	NPC106432
Intermediate Similarity	0.7895	NPC73875
Intermediate Similarity	0.7887	NPC286669
Intermediate Similarity	0.7887	NPC222366
Intermediate Similarity	0.7887	NPC476039
Intermediate Similarity	0.7875	NPC475789
Intermediate Similarity	0.7875	NPC317458
Intermediate Similarity	0.7875	NPC477818
Intermediate Similarity	0.7875	NPC474634
Intermediate Similarity	0.7867	NPC91858
Intermediate Similarity	0.7857	NPC309300
Intermediate Similarity	0.7857	NPC225415
Intermediate Similarity	0.7848	NPC6707
Intermediate Similarity	0.7838	NPC111234
Intermediate Similarity	0.7838	NPC167706
Intermediate Similarity	0.7831	NPC470542
Intermediate Similarity	0.7826	NPC274704
Intermediate Similarity	0.7821	NPC472463
Intermediate Similarity	0.7808	NPC476431
Intermediate Similarity	0.7805	NPC261266
Intermediate Similarity	0.7792	NPC471798
Intermediate Similarity	0.7778	NPC127606
Intermediate Similarity	0.7778	NPC475798
Intermediate Similarity	0.7778	NPC470077
Intermediate Similarity	0.7778	NPC472265
Intermediate Similarity	0.7778	NPC197805
Intermediate Similarity	0.7778	NPC185568
Intermediate Similarity	0.7778	NPC221758
Intermediate Similarity	0.7778	NPC59453
Intermediate Similarity	0.7778	NPC209802
Intermediate Similarity	0.7778	NPC124172
Intermediate Similarity	0.7763	NPC66566
Intermediate Similarity	0.7763	NPC103822
Intermediate Similarity	0.7763	NPC477923
Intermediate Similarity	0.775	NPC87489
Intermediate Similarity	0.775	NPC30166
Intermediate Similarity	0.775	NPC248886
Intermediate Similarity	0.775	NPC470049
Intermediate Similarity	0.7746	NPC19569
Intermediate Similarity	0.7733	NPC201373
Intermediate Similarity	0.7733	NPC195489
Intermediate Similarity	0.7714	NPC279200
Intermediate Similarity	0.7711	NPC141292
Intermediate Similarity	0.7711	NPC149224
Intermediate Similarity	0.7711	NPC271967
Intermediate Similarity	0.7711	NPC58063
Intermediate Similarity	0.7703	NPC45296
Intermediate Similarity	0.7692	NPC167891
Intermediate Similarity	0.7692	NPC83351
Intermediate Similarity	0.7683	NPC474349
Intermediate Similarity	0.7683	NPC266511

Drug Structure

NPD7152 OpenBabel08211711362D 30 32 0 0 1 0 0 0 0 0999 V2000 0.1293 5.3916 0.0000 C 0 0 0 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 0.7473 3.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 1.4680 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 1.7321 -0.0000 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 -0.9000 2.9543 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 4.3301 -2.5000 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 1.7321 -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 -1.5388 -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 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 -0.5398 4.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 3.6974 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 1 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 0.8660 -1.5000 0.0000 C 0 0 0 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 3.4641 -1.0000 0.0000 C 0 0 1 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 1 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 4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 23 2 0 0 0 0 13 24 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 21 4 1 6 0 0 0 21 24 1 0 0 0 0 22 5 1 6 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 25 29 1 1 0 0 0 26 28 1 6 0 0 0 27 28 1 6 0 0 0 28 6 1 6 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	398.35
ALogP	1.9596
MLogP	4.43
XLogP	10.061
HDA	1
HBD	1
Rotatable Bonds	12
TPSA	20.23
RO5 Violation	1