NPASS drugs

Drug Information

Drug ID:	NPD4768
Drug Name:	Hydrocortisone Phosphoric Acid
Molecular Formula:	C21H31O8P
Canonical SMILES:	O=C1CC[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/C21H31O8P/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/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1"
Standard InCHIKey:	BGSOJVFOEQLVMH-VWUMJDOOSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4768

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	57404
0.1-0.2	141088
0.2-0.3	12861
0.3-0.4	295
0.4-0.5	56
0.5-0.6	21
0.6-0.7	1
0.7-0.8	9
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	NPC478926
Intermediate Similarity	0.7429	NPC482048
Intermediate Similarity	0.7429	NPC611793
Intermediate Similarity	0.7286	NPC488911
Intermediate Similarity	0.7206	NPC323031
Intermediate Similarity	0.7143	NPC18509
Intermediate Similarity	0.7143	NPC131756
Intermediate Similarity	0.7143	NPC319582
Intermediate Similarity	0.7143	NPC599892
Intermediate Similarity	0.7143	NPC607205
Remote Similarity	0.6269	NPC327665
Remote Similarity	0.5942	NPC325611
Remote Similarity	0.5694	NPC44063
Remote Similarity	0.5694	NPC235800
Remote Similarity	0.5694	NPC611921
Remote Similarity	0.5692	NPC257176
Remote Similarity	0.5692	NPC607162
Remote Similarity	0.5606	NPC328539
Remote Similarity	0.5455	NPC144258
Remote Similarity	0.5455	NPC611417
Remote Similarity	0.5362	NPC185936
Remote Similarity	0.5362	NPC168027
Remote Similarity	0.5362	NPC611230
Remote Similarity	0.5286	NPC320814
Remote Similarity	0.5217	NPC310010
Remote Similarity	0.5217	NPC326627
Remote Similarity	0.5217	NPC600483
Remote Similarity	0.5211	NPC326774
Remote Similarity	0.5147	NPC106675
Remote Similarity	0.507	NPC154482
Remote Similarity	0.507	NPC233118
Remote Similarity	0.507	NPC611991

Drug Structure

NPD4768 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 1 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	442.18
ALogP	-1.0574
MLogP	2.78
XLogP	-1.105
HDA	8
HBD	4
Rotatable Bonds	10
TPSA	151.17
RO5 Violation	0