Canonical Smiles : CC1CCC23CCC4(C5(CCC6C(C(CCC6(C5CCC4(C2C1C)OC3=O)C)O)(C)C)C)C
Inchi Key : JGZVNQDYYGVIBP-RUOWOPRNSA-N
IUPAC : (1S,4S,5R,8R,10S,13R,14R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
Pubchem ID : 21669105
Smiles : CC1CCC23CCC4(C5(CCC6C(C(CCC6(C5CCC4(C2C1C)OC3=O)C)O)(C)C)C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 456.36
Volume : 499.831
Density : 0.913
nHA : 3
nHD : 1
nRot : 0
nRing : 6
Max Ring : 19
nHet: 3
fChar : 0
nRig : 30
Flexibility : 0
Stereo Centers : 11
TPSA : 46.53
logS : -5.735
logP: 5.762
logD7.4 : 5.095
ABSORPTION
Caco-2 Permeability : -5.111
MDCK Permeability : 0.0000214765
Pgp-inhibitor : 0.696
Pgp-substrate : 0
HIA : 0.01
F20% : 0.169
F30% : 0.921
DISTRIBUTION
PPB : 0.991815
VD : 1.275
BBB Penetration : 0.461
Fu : 0.0240838
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.49
CYP 2C19 inhibitor : 0.056
CYP 2C19 substrate : 0.954
CYP 2C9 inhibitor : 0.113
CYP 2C9 substrate : 0.108
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.624
CYP 3A4 inhibitor : 0.288
CYP 3A4 substrate : 0.585
|
|
MEDICINAL CHEMISTRY
QED : 0.409
SAscore : 6.233
Fsp : 0.967
MCE-18 : 161.068
NPscore : 3.154
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.308
DILI : 0.01
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.317
FDAMDD : 0.736
Skin Sensitization : 0.111
Carcinogencity : 0.02
Eye Corrosion : 0.003
Eye Irritation : 0.125
Respiratory Toxicity : 0.955
Bioconcentration Factor : 3.224
IGC50 : 5.245
LC50FM : 6.406
LC50DM : 6.497
NR-AR : 0.005
NR-AR-LBD: 0.048
NR-AhR : 0
NR-Aromatase : 0.746
NR-ER : 0.287
NR-ER-LBD : 0.923
NR-PPAR-gamma : 0.074
SR-ARE : 0.169
SR-ATAD5 : 0.011
SR-HSE : 0.067
SR-MMP : 0.91
SR-p53 : 0.091
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 19.586
t1/2 : 0.011
|