NPASS drugs

Drug Information

Drug ID:	NPD6314
Drug Name:
Molecular Formula:	C25H31ClF2O5
Canonical SMILES:	CCC(=O)O[C@@]1([C@@H](C)CC2C1(C)CC(O)[C@]1(C2C[C@@H](C2=CC(=O)C=CC12C)F)F)C(=O)CCl
Standard InCHI:	InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15?,16?,18-,19?,22?,23?,24-,25-/m0/s1
Standard InCHIKey:	BDSYKGHYMJNPAB-YKQIDFLYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6314

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	172
0.1-0.2	953
0.2-0.3	3653
0.3-0.4	7892
0.4-0.5	8417
0.5-0.6	4982
0.6-0.7	4028
0.7-0.8	781
0.8-0.85	10
0.85-0.9	1
0.9-0.95	1
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	0.9083	NPC2766
High Similarity	0.8899	NPC44063
Intermediate Similarity	0.8349	NPC144956
Intermediate Similarity	0.8214	NPC235889
Intermediate Similarity	0.819	NPC71348
Intermediate Similarity	0.8165	NPC18509
Intermediate Similarity	0.8142	NPC181265
Intermediate Similarity	0.8136	NPC270958
Intermediate Similarity	0.8033	NPC313528
Intermediate Similarity	0.8017	NPC235077

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Drug Structure

NPD6314 OpenBabel08211709092D 34 37 0 0 1 0 0 0 0 0999 V2000 -1.7541 2.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 2.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8115 -1.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 -1.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 -3.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 -2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 1.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 -0.4633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8117 -2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8024 -1.3883 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6046 -1.8511 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2088 -2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 -3.2399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4062 -0.4623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0003 0.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 2.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 -1.8506 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8021 -0.4628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4064 -1.3878 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 -1.5675 0.5915 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 -4.1996 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 -0.4344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6431 -3.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 1.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 2.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 0.4623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 0.9261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 13 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 17 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 12 20 1 0 0 0 0 12 26 1 0 0 0 0 13 25 1 6 0 0 0 14 29 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 27 1 1 0 0 0 19 24 1 0 0 0 0 19 30 1 0 0 0 0 20 25 1 0 0 0 0 20 31 2 0 0 0 0 21 32 2 0 0 0 0 21 33 1 0 0 0 0 24 22 1 6 0 0 0 24 28 1 0 0 0 0 25 23 1 1 0 0 0 25 33 1 0 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001186
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	48175
ChEBI
CAS Number

Drug Properties

Molecular Weight	484.18
ALogP	1.0828
MLogP	3.33
XLogP	2.905
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	80.67
RO5 Violation	0