NPASS drugs

Drug Information

Drug ID:	NPD7102
Drug Name:	Betamethasone Dipropionate
Molecular Formula:	C28H37FO7
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]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)COC(=O)CC
Standard InCHI:	"InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1"
Standard InCHIKey:	CIWBQSYVNNPZIQ-XYWKZLDCSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7102

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	59676
0.1-0.2	146242
0.2-0.3	5776
0.3-0.4	41
0.4-0.5	1
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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
High Similarity	1.0	NPC481929
High Similarity	1.0	NPC608433
Remote Similarity	0.5467	NPC331613
Remote Similarity	0.5467	NPC599856

Drug Structure

NPD7102 OpenBabel08211711362D 37 40 0 0 1 0 0 0 0 0999 V2000 3.5436 2.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 3.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 -0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 1.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 -3.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 -2.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8432 -1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 -1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 -1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 -3.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 -0.4661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2296 -2.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8432 -2.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 -1.8639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8074 -1.3978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4222 -0.4661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 0.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 2.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 -1.8639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8074 -0.4661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4222 -1.3978 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 -4.0778 -0.4419 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6800 -3.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 -0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 1.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1557 0.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 2.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 0.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 0.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 0.8066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 16 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 14 26 1 0 0 0 0 15 22 1 0 0 0 0 15 35 1 0 0 0 0 16 28 1 1 0 0 0 17 25 1 0 0 0 0 18 30 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 6 0 0 0 20 26 1 1 0 0 0 21 27 1 1 0 0 0 21 31 1 0 0 0 0 22 32 2 0 0 0 0 23 33 2 0 0 0 0 23 35 1 0 0 0 0 24 34 2 0 0 0 0 24 36 1 0 0 0 0 25 27 1 6 0 0 0 26 28 1 6 0 0 0 27 29 1 6 0 0 0 28 22 1 1 0 0 0 28 36 1 0 0 0 0 31 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003687
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9832804
ChEBI
CAS Number

Drug Properties

Molecular Weight	504.25
ALogP	-0.0334
MLogP	3.66
XLogP	2.695
HDA	7
HBD	1
Rotatable Bonds	15
TPSA	106.97
RO5 Violation	0