NPASS drugs

Drug Information

Drug ID:	NPD4751
Drug Name:
Molecular Formula:	C21H30O3
Canonical SMILES:	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C=C2[C@]1(C)CC[C@@H](C2)O
Standard InCHI:	InChI=1S/C21H30O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-18,22-24H,5-11H2,2-3H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1
Standard InCHIKey:	JJKOQZHWYLMASZ-FJWDNACWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4751

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	121
0.1-0.2	986
0.2-0.3	3565
0.3-0.4	10626
0.4-0.5	6956
0.5-0.6	4564
0.6-0.7	3197
0.7-0.8	743
0.8-0.85	96
0.85-0.9	31
0.9-0.95	5
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
High Similarity	0.9167	NPC293287
High Similarity	0.9167	NPC152808
High Similarity	0.9146	NPC189972
High Similarity	0.9024	NPC23852
High Similarity	0.9024	NPC209620
High Similarity	0.8916	NPC50964
High Similarity	0.8902	NPC26117
High Similarity	0.8795	NPC264245
High Similarity	0.878	NPC47982
High Similarity	0.878	NPC28862

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Drug Structure

NPD4751 OpenBabel08211705272D 27 30 0 0 1 0 0 0 0 0999 V2000 -0.7237 1.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 -0.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0618 -1.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 -3.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 -3.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 -2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 -2.9206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5316 -1.4600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8441 -1.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6883 -2.9216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6880 -1.9474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3755 -1.9469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8439 -0.4869 0.0000 C 0 0 2 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 5.9055 -3.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -3.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 0.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3921 -2.5638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -4.3832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 0.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 3 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 22 1 6 0 0 0 15 18 1 0 0 0 0 15 19 1 6 0 0 0 16 18 1 0 0 0 0 16 20 1 6 0 0 0 17 18 1 0 0 0 0 17 23 1 6 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001659
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16739648
ChEBI
CAS Number

Drug Properties

Molecular Weight	330.22
ALogP	0.1062
MLogP	3.44
XLogP	2.055
HDA	3
HBD	3
Rotatable Bonds	5
TPSA	60.69
RO5 Violation	0