NPASS drugs

Drug Information

Drug ID:	NPD4700
Drug Name:	Fludrocortisone
Molecular Formula:	C21H29FO5
Canonical SMILES:	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)F
Standard InCHI:	"InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1"
Standard InCHIKey:	AAXVEMMRQDVLJB-BULBTXNYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD; DrugBank; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4700

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	73886
0.1-0.2	128606
0.2-0.3	9031
0.3-0.4	190
0.4-0.5	15
0.5-0.6	11
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	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
Remote Similarity	0.5758	NPC18509
Remote Similarity	0.5758	NPC131756
Remote Similarity	0.5758	NPC319582
Remote Similarity	0.5758	NPC599892
Remote Similarity	0.5758	NPC607205
Remote Similarity	0.5373	NPC154482
Remote Similarity	0.5373	NPC233118
Remote Similarity	0.5373	NPC611991
Remote Similarity	0.5303	NPC310010
Remote Similarity	0.5303	NPC326627
Remote Similarity	0.5303	NPC600483

Drug Structure

NPD4700 OpenBabel08211705272D 30 33 0 0 1 0 0 0 0 0999 V2000 -3.2777 -0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 -3.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 -2.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9154 -1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 -1.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0965 -1.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0965 -3.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2777 -2.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9154 -2.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 -1.4186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6389 -1.8917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4582 -0.4730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2777 -1.8916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8194 -0.4731 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 -2.4583 -1.4186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1394 -0.4480 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 2.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7646 -3.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2771 -0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 1.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 0.4726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 2.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2771 0.9453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 0.1805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 15 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 14 1 0 0 0 0 7 18 1 0 0 0 0 8 20 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 19 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 13 24 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 1 0 0 0 15 21 1 6 0 0 0 16 21 1 1 0 0 0 16 25 1 0 0 0 0 17 26 2 0 0 0 0 18 21 1 6 0 0 0 19 20 1 6 0 0 0 20 17 1 1 0 0 0 20 27 1 0 0 0 0 21 22 1 6 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001105
DrugBank	DB00687
ChEMBL	CHEMBL1201388
IUPHAR/BPS	2873
PharmaGKB	PA164743961
KEGG Drug
PubChem CID	31378
ChEBI	50885
CAS Number	127-31-1

Drug Properties

Molecular Weight	380.2
ALogP	-0.8925
MLogP	3.11
XLogP	0.373
HDA	5
HBD	3
Rotatable Bonds	8
TPSA	94.83
RO5 Violation	0