NPASS drugs

Drug Information

Drug ID:	NPD6909
Drug Name:	Hydrocortamate
Molecular Formula:	C27H41NO6
Canonical SMILES:	CCN(CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CC
Standard InCHI:	"InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1"
Standard InCHIKey:	FWFVLWGEFDIZMJ-FOMYWIRZSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6909

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	61127
0.1-0.2	140259
0.2-0.3	10060
0.3-0.4	236
0.4-0.5	38
0.5-0.6	8
0.6-0.7	6
0.7-0.8	4
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	0.7183	NPC478926
Intermediate Similarity	0.7162	NPC488911
Intermediate Similarity	0.7067	NPC482048
Intermediate Similarity	0.7067	NPC611793
Remote Similarity	0.6622	NPC323031
Remote Similarity	0.6522	NPC18509
Remote Similarity	0.6522	NPC131756
Remote Similarity	0.6522	NPC319582
Remote Similarity	0.6522	NPC599892
Remote Similarity	0.6522	NPC607205
Remote Similarity	0.5658	NPC44063
Remote Similarity	0.5658	NPC235800
Remote Similarity	0.5658	NPC611921
Remote Similarity	0.5541	NPC327665
Remote Similarity	0.5467	NPC325611
Remote Similarity	0.5211	NPC257176
Remote Similarity	0.5211	NPC607162
Remote Similarity	0.5139	NPC328539

Drug Structure

NPD6909 OpenBabel08211710072D 36 39 0 0 1 0 0 0 0 0999 V2000 4.2454 0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 -0.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 1.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 -3.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 -2.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 -1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -1.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2415 -3.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 1.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -2.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 -2.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -1.9577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8486 -1.4683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5448 -0.4890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 2.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 -1.4678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3935 -1.9573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8484 -0.4895 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 3.7208 2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9682 -3.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3924 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 1.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 3.4985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 0.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1326 2.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 0.9795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 0.1863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 26 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 14 26 1 0 0 0 0 15 23 1 0 0 0 0 15 28 1 0 0 0 0 16 22 1 0 0 0 0 16 34 1 0 0 0 0 17 25 1 0 0 0 0 18 29 2 0 0 0 0 19 8 1 1 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 6 0 0 0 21 24 1 0 0 0 0 21 30 1 6 0 0 0 22 31 2 0 0 0 0 23 32 2 0 0 0 0 23 34 1 0 0 0 0 24 25 1 6 0 0 0 25 3 1 6 0 0 0 26 27 1 1 0 0 0 27 22 1 6 0 0 0 27 33 1 0 0 0 0 30 35 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001187
DrugBank	DB00769
ChEMBL	CHEMBL1201263
IUPHAR/BPS
PharmaGKB	PA164745515
KEGG Drug
PubChem CID	84088
ChEBI	50851
CAS Number	76-47-1

Drug Properties

Molecular Weight	475.29
ALogP	-0.2356
MLogP	3.66
XLogP	1.235
HDA	7
HBD	2
Rotatable Bonds	14
TPSA	104.14
RO5 Violation	0