|
Details of : Stigmastane-3,6-diol
Canonical Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)C(C)C
Inchi Key : FFLGORGANMRISQ-VLZQZCBFSA-N
IUPAC : (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
Pubchem ID : 71307332
Smiles : CCC(CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 432.4
Volume : 493.495
Density : 0.876
nHA : 2
nHD : 2
nRot : 6
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 20
Flexibility : 0.3
Stereo Centers : 11
TPSA : 40.46
logS : -6.469
logP: 6.559
logD7.4 : 6.147
ABSORPTION
Caco-2 Permeability : -4.797
MDCK Permeability : 0.0000227129
Pgp-inhibitor : 0.235
Pgp-substrate : 0.006
HIA : 0.007
F20% : 0.03
F30% : 0.771
DISTRIBUTION
PPB : 0.987337
VD : 1.509
BBB Penetration : 0.759
Fu : 0.015593
METABOLISM
CYP 1A2 inhibitor : 0.043
CYP 1A2 substrate : 0.566
CYP 2C19 inhibitor : 0.05
CYP 2C19 substrate : 0.938
CYP 2C9 inhibitor : 0.09
CYP 2C9 substrate : 0.396
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.467
CYP 3A4 inhibitor : 0.127
CYP 3A4 substrate : 0.717
|
|
MEDICINAL CHEMISTRY
QED : 0.471
SAscore : 4.585
Fsp : 1
MCE-18 : 72.414
NPscore : 2.534
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.157
H-HT : 0.146
DILI : 0.132
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.442
Skin Sensitization : 0.861
Carcinogencity : 0.011
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.207
Bioconcentration Factor : 2.198
IGC50 : 5.162
LC50FM : 4.351
LC50DM : 6.346
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0
NR-Aromatase : 0.003
NR-ER : 0.472
NR-ER-LBD : 0.929
NR-PPAR-gamma : 0.006
SR-ARE : 0.043
SR-ATAD5 : 0.001
SR-HSE : 0.055
SR-MMP : 0.918
SR-p53 : 0.007
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 : 20.432
t1/2 : 0.026
|
|