NPASS drugs

Drug Information

Drug ID:	NPD4767
Drug Name:	Hydrocortisone Sodium Phosphate
Molecular Formula:	C21H31O8P.2Na
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.[Na+].[Na+]
Standard InCHI:	"InChI=1S/C21H31O8P.2Na/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);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1"
Standard InCHIKey:	RYJIRNNXCHOUTQ-OJJGEMKLSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4767

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	61165
0.1-0.2	137832
0.2-0.3	12342
0.3-0.4	297
0.4-0.5	68
0.5-0.6	24
0.6-0.7	2
0.7-0.8	10
0.8-0.85	0
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	0.7969	NPC478926
Intermediate Similarity	0.7391	NPC488911
Intermediate Similarity	0.7313	NPC323031
Intermediate Similarity	0.7286	NPC482048
Intermediate Similarity	0.7286	NPC611793
Intermediate Similarity	0.7258	NPC18509
Intermediate Similarity	0.7258	NPC131756
Intermediate Similarity	0.7258	NPC319582
Intermediate Similarity	0.7258	NPC599892
Intermediate Similarity	0.7258	NPC607205
Remote Similarity	0.6119	NPC327665
Remote Similarity	0.6029	NPC325611
Remote Similarity	0.5938	NPC328539
Remote Similarity	0.5781	NPC257176
Remote Similarity	0.5781	NPC607162
Remote Similarity	0.5775	NPC44063
Remote Similarity	0.5775	NPC235800
Remote Similarity	0.5775	NPC611921
Remote Similarity	0.5538	NPC144258
Remote Similarity	0.5538	NPC611417
Remote Similarity	0.5441	NPC185936
Remote Similarity	0.5441	NPC168027
Remote Similarity	0.5441	NPC611230
Remote Similarity	0.5294	NPC310010
Remote Similarity	0.5294	NPC326627
Remote Similarity	0.5294	NPC600483
Remote Similarity	0.5286	NPC326774
Remote Similarity	0.5224	NPC106675
Remote Similarity	0.5143	NPC154482
Remote Similarity	0.5143	NPC320814
Remote Similarity	0.5143	NPC233118
Remote Similarity	0.5143	NPC611991
Remote Similarity	0.507	NPC192428
Remote Similarity	0.507	NPC327128
Remote Similarity	0.507	NPC298677
Remote Similarity	0.507	NPC608395

Drug Structure

NPD4767 OpenBabel08211705272D 34 35 0 0 1 0 0 0 0 0999 V2000 6.2504 -3.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -3.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2790 -1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -1.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1847 -4.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2294 -3.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 -1.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5365 -2.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 -3.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 -3.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5812 -2.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8382 -3.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 -1.8340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7140 -1.6312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3188 -3.4890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4520 -2.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9719 -2.7632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9276 -2.9660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0608 -2.3570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1051 -2.1541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8286 -3.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 -4.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -2.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 -1.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -3.5939 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5699 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4760 -5.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -4.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -4.5699 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -1.5812 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -6.5459 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 4.9677 -5.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 -1.1064 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 33 1 0 0 0 0 25 34 1 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 M CHG 4 26 -1 27 -1 31 1 32 1 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	-2.413
MLogP	2.78
XLogP	-1.105
HDA	8
HBD	2
Rotatable Bonds	10
TPSA	156.83
RO5 Violation	0