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:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6942

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	95
0.1-0.2	878
0.2-0.3	3868
0.3-0.4	11615
0.4-0.5	5766
0.5-0.6	3959
0.6-0.7	3185
0.7-0.8	1104
0.8-0.85	207
0.85-0.9	114
0.9-0.95	67
0.95-1	32

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC304309
High Similarity	1.0	NPC134847
High Similarity	1.0	NPC162742
High Similarity	1.0	NPC22105
High Similarity	1.0	NPC136188
High Similarity	1.0	NPC285893
High Similarity	1.0	NPC230301
High Similarity	1.0	NPC28657
High Similarity	1.0	NPC288035
High Similarity	0.9857	NPC107059

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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
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