NPASS drugs

Drug Information

Drug ID:	NPD4730
Drug Name:	Prednisolone Phosphoric Acid
Molecular Formula:	C21H29O8P
Canonical SMILES:	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O)C)C
Standard InCHI:	"InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1"
Standard InCHIKey:	JDOZJEUDSLGTLU-VWUMJDOOSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4730

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	66905
0.1-0.2	137075
0.2-0.3	7534
0.3-0.4	171
0.4-0.5	35
0.5-0.6	11
0.6-0.7	1
0.7-0.8	3
0.8-0.85	3
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
Intermediate Similarity	0.8226	NPC44063
Intermediate Similarity	0.8226	NPC235800
Intermediate Similarity	0.8226	NPC611921
Intermediate Similarity	0.7143	NPC334061
Intermediate Similarity	0.7143	NPC611819
Intermediate Similarity	0.7059	NPC478926
Remote Similarity	0.6364	NPC530777
Remote Similarity	0.5672	NPC594777
Remote Similarity	0.5606	NPC197292
Remote Similarity	0.5606	NPC209342
Remote Similarity	0.5278	NPC69144
Remote Similarity	0.5278	NPC217788
Remote Similarity	0.525	NPC482048
Remote Similarity	0.525	NPC611793
Remote Similarity	0.5143	NPC62180
Remote Similarity	0.5139	NPC144956
Remote Similarity	0.5139	NPC608439
Remote Similarity	0.5125	NPC488911

Drug Structure

NPD4730 OpenBabel08211705272D 34 37 0 0 1 0 0 0 0 0999 V2000 4.7806 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8105 3.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7174 0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 4.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7609 0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3295 3.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0696 2.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3718 1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1991 2.7394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2422 2.9426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8478 1.0824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9773 1.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 1.8091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4587 1.6060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5882 2.2158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6312 2.4189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3635 0.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 0.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 2.6219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9773 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 -0.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1863 3.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 1.4659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 -0.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 19 1 0 0 0 0 13 22 2 0 0 0 0 14 4 1 6 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 1 0 0 0 16 18 1 0 0 0 0 16 23 1 1 0 0 0 17 24 2 0 0 0 0 18 19 1 1 0 0 0 19 1 1 1 0 0 0 20 21 1 6 0 0 0 21 17 1 1 0 0 0 21 25 1 0 0 0 0 23 31 1 0 0 0 0 25 32 1 0 0 0 0 26 30 1 0 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 27 34 1 0 0 0 0 28 30 2 0 0 0 0 29 30 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	440.16
ALogP	-0.7935
MLogP	2.78
XLogP	-0.637
HDA	8
HBD	4
Rotatable Bonds	10
TPSA	151.17
RO5 Violation	0