NPASS drugs

Drug Information

Drug ID:	NPD6410
Drug Name:
Molecular Formula:	C25H38O3
Canonical SMILES:	CCCCCCC(c1cc(O)c2c(c1)OC([C@@H]1[C@@H]2CC(=CC1)CO)(C)C)(C)C
Standard InCHI:	InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1
Standard InCHIKey:	SSQJFGMEZBFMNV-PMACEKPBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6410

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	265
0.1-0.2	1122
0.2-0.3	2161
0.3-0.4	5403
0.4-0.5	8040
0.5-0.6	3024
0.6-0.7	6844
0.7-0.8	3654
0.8-0.85	317
0.85-0.9	51
0.9-0.95	5
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.96	NPC472795
High Similarity	0.96	NPC472796
High Similarity	0.952	NPC211179
High Similarity	0.952	NPC38604
High Similarity	0.9431	NPC96940
High Similarity	0.9291	NPC472797
High Similarity	0.9091	NPC472800
High Similarity	0.9077	NPC472798
High Similarity	0.9	NPC472590
High Similarity	0.8992	NPC222108

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Drug Structure

NPD6410 OpenBabel08211709092D 30 32 0 0 1 0 0 0 0 0999 V2000 -0.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 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 0.0000 -3.0000 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 4.3301 -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 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 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 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 0.0000 -1.0000 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 -1.7321 -3.0000 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 5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 5.1962 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 18 24 1 0 0 0 0 19 13 1 6 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 11 1 1 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000770
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	107778
ChEBI
CAS Number

Drug Properties

Molecular Weight	386.28
ALogP	-0.2777
MLogP	3.88
XLogP	6.58
HDA	1
HBD	2
Rotatable Bonds	14
TPSA	49.69
RO5 Violation	1