NPASS drugs

Drug Information

Drug ID:	NPD6313
Drug Name:	Halobetasol Propionate
Molecular Formula:	C25H31ClF2O5
Canonical SMILES:	CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)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-LICBFIPMSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6313

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	68551
0.1-0.2	141142
0.2-0.3	2040
0.3-0.4	1
0.4-0.5	3
0.5-0.6	1
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6133	NPC481929
Remote Similarity	0.6133	NPC608433
Remote Similarity	0.5823	NPC313528

Drug Structure

NPD6313 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 1 0 0 0 0 0 0 0 0 0 1.6046 -1.8511 0.0000 C 0 0 1 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 1 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 2 0 0 0 0 0 0 0 0 0 0.8021 -0.4628 0.0000 C 0 0 2 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 6 0 0 0 16 24 1 1 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 6 0 0 0 19 30 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 22 24 1 1 0 0 0 23 25 1 1 0 0 0 24 28 1 1 0 0 0 25 20 1 6 0 0 0 25 33 1 0 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
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