Canonical Smiles : CC1(C2CCC3=CC(CCC3C2(CCC1O)C)(C)C(CO)O)C
Inchi Key : NCAZLDCEJHFJDT-KHKZNYETSA-N
IUPAC : (1R)-1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
Pubchem ID : 3037565
Smiles : CC1(C2CCC3=CC(CCC3C2(CCC1O)C)(C)C(CO)O)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 322.25
Volume : 352.541
Density : 0.914
nHA : 3
nHD : 3
nRot : 2
nRing : 3
Max Ring : 14
nHet: 3
fChar : 0
nRig : 16
Flexibility : 0.125
Stereo Centers : 6
TPSA : 60.69
logS : -3.37
logP: 2.969
logD7.4 : 3.23
ABSORPTION
Caco-2 Permeability : -4.69
MDCK Permeability : 0.0000171901
Pgp-inhibitor : 0.18
Pgp-substrate : 0.019
HIA : 0.011
F20% : 0.831
F30% : 0.011
DISTRIBUTION
PPB : 0.835519
VD : 1.111
BBB Penetration : 0.816
Fu : 0.123987
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.13
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.796
CYP 2C9 inhibitor : 0.145
CYP 2C9 substrate : 0.422
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.507
CYP 3A4 inhibitor : 0.097
CYP 3A4 substrate : 0.181
|
|
MEDICINAL CHEMISTRY
QED : 0.684
SAscore : 4.616
Fsp : 0.9
MCE-18 : 60.526
NPscore : 3.496
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.107
DILI : 0.019
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.084
FDAMDD : 0.874
Skin Sensitization : 0.034
Carcinogencity : 0.027
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.911
Bioconcentration Factor : 1.871
IGC50 : 4.625
LC50FM : 5.708
LC50DM : 6.204
NR-AR : 0.018
NR-AR-LBD: 0.008
NR-AhR : 0
NR-Aromatase : 0.319
NR-ER : 0.112
NR-ER-LBD : 0.245
NR-PPAR-gamma : 0.205
SR-ARE : 0.186
SR-ATAD5 : 0.005
SR-HSE : 0.175
SR-MMP : 0.952
SR-p53 : 0.038
Acute/Aquatic Toxicity Rule : 1
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 : 11.332
t1/2 : 0.158
|