NPASS drugs

Drug Information

Drug ID:	NPD4160
Drug Name:
Molecular Formula:	C20H27NO3
Canonical SMILES:	NC[C@@H]1OC(Cc2c1ccc(c2O)O)C12CC3CC(C2)CC(C1)C3
Standard InCHI:	InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18?,20?/m0/s1
Standard InCHIKey:	QLJOSZATCBCBDR-AFGGPKNVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4160

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	180
0.1-0.2	1036
0.2-0.3	2339
0.3-0.4	6803
0.4-0.5	6855
0.5-0.6	6045
0.6-0.7	6629
0.7-0.8	999
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8252	NPC99795
Intermediate Similarity	0.8138	NPC59239
Intermediate Similarity	0.8069	NPC78575
Intermediate Similarity	0.8	NPC329969
Intermediate Similarity	0.7986	NPC115627
Intermediate Similarity	0.7986	NPC118522
Intermediate Similarity	0.7986	NPC169207
Intermediate Similarity	0.7945	NPC312341
Intermediate Similarity	0.7929	NPC470414
Intermediate Similarity	0.7877	NPC326599

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Drug Structure

NPD4160 OpenBabel08211704332D 28 32 0 0 1 0 0 0 0 0999 V2000 -2.4088 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 3.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 2.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 1.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1836 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 1.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -1.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 2.4663 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2306 2.9146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9378 2.6218 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6059 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -0.4636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.9272 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4088 1.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 1.2415 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6059 -1.8543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0147 1.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 2.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 -1.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 -2.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8176 0.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 2.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 10 1 1 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000118
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	64637
ChEBI
CAS Number

Drug Properties

Molecular Weight	329.20
ALogP	-1.9887
MLogP	3.22
XLogP	3.617
HDA	2
HBD	3
Rotatable Bonds	5
TPSA	75.71
RO5 Violation	0