NPASS drugs

Drug Information

Drug ID:	NPD7236
Drug Name:	Betamethasone Benzoate
Molecular Formula:	C29H33FO6
Canonical SMILES:	OCC(=O)[C@@]1(OC(=O)c2ccccc2)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
Standard InCHI:	InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1
Standard InCHIKey:	SOQJPQZCPBDOMF-YCUXZELOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7236

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	211
0.1-0.2	900
0.2-0.3	1675
0.3-0.4	3011
0.4-0.5	5988
0.5-0.6	9701
0.6-0.7	8083
0.7-0.8	1065
0.8-0.85	243
0.85-0.9	12
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	0.9124	NPC126516
High Similarity	0.8986	NPC329913
High Similarity	0.8986	NPC203486
High Similarity	0.8776	NPC125033
High Similarity	0.8714	NPC48929
High Similarity	0.8714	NPC477368
High Similarity	0.8652	NPC232888
High Similarity	0.8652	NPC477367
High Similarity	0.8643	NPC477364
High Similarity	0.8633	NPC72915

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Drug Structure

NPD7236 OpenBabel08211711362D 38 42 0 0 1 0 0 0 0 0999 V2000 0.8386 1.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 -2.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 -0.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5122 -1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 -3.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 -2.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8588 -1.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.9343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9732 -0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8585 -2.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4293 -0.4679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6193 -0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6199 -1.8705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8091 -0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 -1.8708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8099 -0.4676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4293 -1.4032 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 -2.4293 -3.3258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 1.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6978 -3.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 -2.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 -1.3810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 -1.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 0.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 1.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 -3.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 23 1 0 0 0 0 15 27 1 0 0 0 0 16 24 1 0 0 0 0 16 31 1 0 0 0 0 17 29 1 6 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 32 2 0 0 0 0 21 22 1 0 0 0 0 21 28 1 1 0 0 0 22 27 1 6 0 0 0 23 28 1 6 0 0 0 23 33 1 0 0 0 0 24 34 2 0 0 0 0 25 35 2 0 0 0 0 25 36 1 0 0 0 0 26 28 1 1 0 0 0 27 29 1 1 0 0 0 28 30 1 1 0 0 0 29 24 1 6 0 0 0 29 36 1 0 0 0 0 31 37 1 0 0 0 0 33 38 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	496.23
ALogP	-0.5748
MLogP	3.88
XLogP	4.195
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	100.9
RO5 Violation	0