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:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4768

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	152
0.1-0.2	950
0.2-0.3	3671
0.3-0.4	8025
0.4-0.5	8409
0.5-0.6	4297
0.6-0.7	4217
0.7-0.8	1084
0.8-0.85	78
0.85-0.9	5
0.9-0.95	2
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	0.9278	NPC18509
High Similarity	0.9091	NPC144956
High Similarity	0.8763	NPC185936
High Similarity	0.8763	NPC168027
High Similarity	0.8571	NPC44063
High Similarity	0.8557	NPC326627
High Similarity	0.8557	NPC310010
Intermediate Similarity	0.8454	NPC328539
Intermediate Similarity	0.8416	NPC49371
Intermediate Similarity	0.8416	NPC192428

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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
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