NPASS drugs

Drug Information

Drug ID:	NPD6942
Drug Name:	Cholesterol
Molecular Formula:	C27H46O
Canonical SMILES:	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C
Standard InCHI:	"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1"
Standard InCHIKey:	HVYWMOMLDIMFJA-DPAQBDIFSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6942

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	91024
0.1-0.2	102755
0.2-0.3	15125
0.3-0.4	1615
0.4-0.5	598
0.5-0.6	0
0.6-0.7	4
0.7-0.8	151
0.8-0.85	33
0.85-0.9	4
0.9-0.95	0
0.95-1	8

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC20012
High Similarity	1.0	NPC128653
High Similarity	1.0	NPC136188
High Similarity	1.0	NPC28657
High Similarity	1.0	NPC321251
High Similarity	1.0	NPC288963
High Similarity	1.0	NPC544489
High Similarity	1.0	NPC611927
High Similarity	0.8723	NPC160720
High Similarity	0.86	NPC321381
High Similarity	0.86	NPC501315
High Similarity	0.86	NPC600858
Intermediate Similarity	0.84	NPC155986
Intermediate Similarity	0.84	NPC603582
Intermediate Similarity	0.8367	NPC45295
Intermediate Similarity	0.8367	NPC326948
Intermediate Similarity	0.8333	NPC210796
Intermediate Similarity	0.8333	NPC162742
Intermediate Similarity	0.8333	NPC146728
Intermediate Similarity	0.8333	NPC304309
Intermediate Similarity	0.8333	NPC174213
Intermediate Similarity	0.8333	NPC470228
Intermediate Similarity	0.8333	NPC51357
Intermediate Similarity	0.8333	NPC234247
Intermediate Similarity	0.8333	NPC64434
Intermediate Similarity	0.8333	NPC548566
Intermediate Similarity	0.8333	NPC557976
Intermediate Similarity	0.8333	NPC585500
Intermediate Similarity	0.8333	NPC602285
Intermediate Similarity	0.8269	NPC319853
Intermediate Similarity	0.8163	NPC22105
Intermediate Similarity	0.8163	NPC34019
Intermediate Similarity	0.8163	NPC107059
Intermediate Similarity	0.8163	NPC222065
Intermediate Similarity	0.8163	NPC292421
Intermediate Similarity	0.8163	NPC498676
Intermediate Similarity	0.8163	NPC531077
Intermediate Similarity	0.8163	NPC558039
Intermediate Similarity	0.8163	NPC602989
Intermediate Similarity	0.8077	NPC522955
Intermediate Similarity	0.8	NPC40650
Intermediate Similarity	0.8	NPC293276
Intermediate Similarity	0.8	NPC207057
Intermediate Similarity	0.8	NPC474216
Intermediate Similarity	0.8	NPC590527
Intermediate Similarity	0.7843	NPC161193
Intermediate Similarity	0.7843	NPC16511
Intermediate Similarity	0.7843	NPC106770
Intermediate Similarity	0.7843	NPC22293
Intermediate Similarity	0.7843	NPC230301
Intermediate Similarity	0.7843	NPC98682
Intermediate Similarity	0.7843	NPC108367
Intermediate Similarity	0.7843	NPC290613
Intermediate Similarity	0.7843	NPC238379
Intermediate Similarity	0.7843	NPC187605
Intermediate Similarity	0.7843	NPC249045
Intermediate Similarity	0.7843	NPC325919
Intermediate Similarity	0.7843	NPC177116
Intermediate Similarity	0.7843	NPC160
Intermediate Similarity	0.7843	NPC32710
Intermediate Similarity	0.7843	NPC192858
Intermediate Similarity	0.7843	NPC278775
Intermediate Similarity	0.7843	NPC159362
Intermediate Similarity	0.7843	NPC284050
Intermediate Similarity	0.7843	NPC29
Intermediate Similarity	0.7843	NPC288035
Intermediate Similarity	0.7843	NPC198968
Intermediate Similarity	0.7843	NPC285893
Intermediate Similarity	0.7843	NPC306478
Intermediate Similarity	0.7843	NPC134847
Intermediate Similarity	0.7843	NPC217531
Intermediate Similarity	0.7843	NPC143203
Intermediate Similarity	0.7843	NPC327488
Intermediate Similarity	0.7843	NPC317429
Intermediate Similarity	0.7843	NPC126803
Intermediate Similarity	0.7843	NPC157192
Intermediate Similarity	0.7843	NPC224430
Intermediate Similarity	0.7843	NPC232299
Intermediate Similarity	0.7843	NPC27657
Intermediate Similarity	0.7843	NPC299453
Intermediate Similarity	0.7843	NPC211754
Intermediate Similarity	0.7843	NPC16943
Intermediate Similarity	0.7843	NPC102622
Intermediate Similarity	0.7843	NPC207126
Intermediate Similarity	0.7843	NPC83089
Intermediate Similarity	0.7843	NPC199883
Intermediate Similarity	0.7843	NPC148518
Intermediate Similarity	0.7843	NPC520949
Intermediate Similarity	0.7843	NPC521964
Intermediate Similarity	0.7843	NPC560245
Intermediate Similarity	0.7843	NPC565881
Intermediate Similarity	0.7843	NPC573326
Intermediate Similarity	0.7843	NPC573464
Intermediate Similarity	0.7843	NPC575637
Intermediate Similarity	0.7843	NPC584190
Intermediate Similarity	0.7843	NPC587637
Intermediate Similarity	0.7843	NPC597193
Intermediate Similarity	0.7843	NPC605594
Intermediate Similarity	0.78	NPC58208
Intermediate Similarity	0.78	NPC67816
Intermediate Similarity	0.78	NPC557306
Intermediate Similarity	0.7692	NPC287064
Intermediate Similarity	0.7692	NPC241290
Intermediate Similarity	0.7692	NPC321807
Intermediate Similarity	0.7692	NPC164840
Intermediate Similarity	0.7692	NPC80607
Intermediate Similarity	0.7692	NPC27484
Intermediate Similarity	0.7692	NPC248465
Intermediate Similarity	0.7692	NPC484739
Intermediate Similarity	0.7692	NPC148853
Intermediate Similarity	0.7692	NPC310801
Intermediate Similarity	0.7692	NPC158961
Intermediate Similarity	0.7692	NPC30560
Intermediate Similarity	0.7692	NPC209944
Intermediate Similarity	0.7692	NPC126574
Intermediate Similarity	0.7692	NPC95713
Intermediate Similarity	0.7692	NPC178639
Intermediate Similarity	0.7692	NPC234691
Intermediate Similarity	0.7692	NPC491276
Intermediate Similarity	0.7692	NPC493888
Intermediate Similarity	0.7692	NPC499006
Intermediate Similarity	0.7692	NPC575757
Intermediate Similarity	0.7647	NPC97603
Intermediate Similarity	0.7551	NPC279793
Intermediate Similarity	0.7551	NPC496700
Intermediate Similarity	0.7547	NPC170157
Intermediate Similarity	0.7547	NPC129241
Intermediate Similarity	0.7547	NPC105472
Intermediate Similarity	0.7547	NPC115984
Intermediate Similarity	0.7547	NPC157523
Intermediate Similarity	0.7547	NPC221053
Intermediate Similarity	0.7547	NPC54350
Intermediate Similarity	0.75	NPC40263
Intermediate Similarity	0.75	NPC510168
Intermediate Similarity	0.75	NPC528739
Intermediate Similarity	0.75	NPC530750
Intermediate Similarity	0.7451	NPC66995
Intermediate Similarity	0.7451	NPC600590
Intermediate Similarity	0.7407	NPC77380
Intermediate Similarity	0.7407	NPC205777
Intermediate Similarity	0.7407	NPC59453
Intermediate Similarity	0.7407	NPC498025
Intermediate Similarity	0.7407	NPC503934
Intermediate Similarity	0.7407	NPC504288
Intermediate Similarity	0.7407	NPC509998
Intermediate Similarity	0.7407	NPC591227
Intermediate Similarity	0.7358	NPC77974
Intermediate Similarity	0.7358	NPC264245
Intermediate Similarity	0.7358	NPC506200
Intermediate Similarity	0.7358	NPC510139
Intermediate Similarity	0.7358	NPC548547
Intermediate Similarity	0.7358	NPC569451
Intermediate Similarity	0.7308	NPC246196
Intermediate Similarity	0.7308	NPC64377
Intermediate Similarity	0.7308	NPC288645
Intermediate Similarity	0.7308	NPC277155
Intermediate Similarity	0.7273	NPC603646
Intermediate Similarity	0.7273	NPC542017
Intermediate Similarity	0.7255	NPC207023
Intermediate Similarity	0.7255	NPC326409
Intermediate Similarity	0.7255	NPC225405
Intermediate Similarity	0.7255	NPC79406
Intermediate Similarity	0.7255	NPC219601
Intermediate Similarity	0.7255	NPC187602
Intermediate Similarity	0.7255	NPC301879
Intermediate Similarity	0.7255	NPC260619
Intermediate Similarity	0.7255	NPC217210
Intermediate Similarity	0.7255	NPC230242
Intermediate Similarity	0.7255	NPC35699
Intermediate Similarity	0.7255	NPC494192
Intermediate Similarity	0.7255	NPC515965
Intermediate Similarity	0.7255	NPC539977
Intermediate Similarity	0.7255	NPC573709
Intermediate Similarity	0.7255	NPC581597
Intermediate Similarity	0.7222	NPC129625
Intermediate Similarity	0.7222	NPC506797
Intermediate Similarity	0.7222	NPC555654
Intermediate Similarity	0.7222	NPC560116
Intermediate Similarity	0.7222	NPC567063
Intermediate Similarity	0.717	NPC580234
Intermediate Similarity	0.7143	NPC473943
Intermediate Similarity	0.7143	NPC508294
Intermediate Similarity	0.7143	NPC577040
Intermediate Similarity	0.7143	NPC589702
Intermediate Similarity	0.7091	NPC472265
Intermediate Similarity	0.7091	NPC318495
Intermediate Similarity	0.7091	NPC602792
Intermediate Similarity	0.7018	NPC99034
Intermediate Similarity	0.7018	NPC488870
Intermediate Similarity	0.7018	NPC45625
Intermediate Similarity	0.7018	NPC524375
Intermediate Similarity	0.7018	NPC541746
Intermediate Similarity	0.7018	NPC561874
Intermediate Similarity	0.7018	NPC570467
Intermediate Similarity	0.7018	NPC582228
Intermediate Similarity	0.7018	NPC591509
Remote Similarity	0.6981	NPC4022
Remote Similarity	0.6981	NPC263783
Remote Similarity	0.6981	NPC243337
Remote Similarity	0.6981	NPC162890

Drug Structure

NPD6942 OpenBabel08211710072D 29 32 0 0 1 0 0 0 0 0999 V2000 -3.9992 6.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5416 5.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 3.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 2.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 3.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1752 4.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3512 3.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 -0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 1.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -1.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 5.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 2.9252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 -0.9754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6904 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3814 1.9503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5357 0.4872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8453 0.4877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5360 1.4626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5344 -1.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 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 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 19 3 1 1 0 0 0 19 23 1 0 0 0 0 20 26 1 0 0 0 0 21 28 1 6 0 0 0 22 10 1 1 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 6 0 0 0 24 27 1 6 0 0 0 25 26 1 6 0 0 0 26 4 1 6 0 0 0 27 5 1 6 0 0 0 28 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	386.35
ALogP	1.5548
MLogP	4.32
XLogP	10.518
HDA	1
HBD	1
Rotatable Bonds	11
TPSA	20.23
RO5 Violation	1