NPASS drugs

Drug Information

Drug ID:	NPD3703
Drug Name:	HF-0220
Molecular Formula:	C19H30O3
Canonical SMILES:	O[C@H]1CC[C@]2([C@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)O)C
Standard InCHI:	InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,17+,18+,19+/m1/s1
Standard InCHIKey:	VFPMCLQMAUVEHD-UCPSWNCLSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3703

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	182
0.1-0.2	1768
0.2-0.3	5971
0.3-0.4	11208
0.4-0.5	4483
0.5-0.6	3991
0.6-0.7	2449
0.7-0.8	728
0.8-0.85	59
0.85-0.9	31
0.9-0.95	19
0.95-1	1

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	NPC159789
High Similarity	0.9306	NPC472486
High Similarity	0.9306	NPC472487
High Similarity	0.9296	NPC133922
High Similarity	0.9286	NPC89310
High Similarity	0.9275	NPC6120
High Similarity	0.9275	NPC327728
High Similarity	0.9275	NPC131892
High Similarity	0.9275	NPC213178
High Similarity	0.9178	NPC221420

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Drug Structure

NPD3703 OpenBabel08211703112D 24 27 0 0 1 0 0 0 0 0999 V2000 2.5209 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 -0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2006 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3608 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -2.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 -2.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 -2.4242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2009 -2.4238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6808 -0.9692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8410 -2.4247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8404 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8407 -1.4545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5212 -1.4540 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 5.0409 -2.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -2.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 1.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7263 -2.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 -3.8472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 18 1 6 0 0 0 12 20 1 6 0 0 0 13 17 1 0 0 0 0 13 19 1 6 0 0 0 14 17 1 0 0 0 0 14 18 1 6 0 0 0 15 17 1 0 0 0 0 15 21 1 6 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003651
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	306.22
ALogP	-0.5276
MLogP	3.22
XLogP	2.426
HDA	3
HBD	2
Rotatable Bonds	4
TPSA	57.53
RO5 Violation	0