Canonical Smiles : CC(CC1=CC(=C(C=C1)O)OC)C(C)CC2=CC(=C(C=C2)O)OC
Inchi Key : ADFOLUXMYYCTRR-OKILXGFUSA-N
IUPAC : 4-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
Pubchem ID : 476856
Smiles : COc1cc(CC(C)C(C)Cc2ccc(O)c(OC)c2)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.18
Volume : 356.705
Density : 0.926
nHA : 4
nHD : 2
nRot : 7
nRing : 2
Max Ring : 6
nHet: 4
fChar : 0
nRig : 12
Flexibility : 0.583
Stereo Centers : 2
TPSA : 58.92
logS : -4.676
logP: 3.998
logD7.4 : 3.965
ABSORPTION
Caco-2 Permeability : -4.713
MDCK Permeability : 0.0000163769
Pgp-inhibitor : 0.414
Pgp-substrate : 0.238
HIA : 0.004
F20% : 0.871
F30% : 0.824
DISTRIBUTION
PPB : 0.98814
VD : 1.108
BBB Penetration : 0.062
Fu : 0.0079932
METABOLISM
CYP 1A2 inhibitor : 0.753
CYP 1A2 substrate : 0.963
CYP 2C19 inhibitor : 0.924
CYP 2C19 substrate : 0.801
CYP 2C9 inhibitor : 0.886
CYP 2C9 substrate : 0.934
CYP 2D6 inhibitor : 0.875
CYP 2D6 substrate : 0.934
CYP 3A4 inhibitor : 0.721
CYP 3A4 substrate : 0.827
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MEDICINAL CHEMISTRY
QED : 0.8
SAscore : 2.864
Fsp : 0.4
MCE-18 : 28
NPscore : 0.573
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.074
H-HT : 0.153
DILI : 0.599
AMES Toxicity : 0.072
Rat Oral Acute Toxicity : 0.055
FDAMDD : 0.282
Skin Sensitization : 0.92
Carcinogencity : 0.14
Eye Corrosion : 0.006
Eye Irritation : 0.871
Respiratory Toxicity : 0.478
Bioconcentration Factor : 2.096
IGC50 : 4.794
LC50FM : 5.065
LC50DM : 6.244
NR-AR : 0.259
NR-AR-LBD: 0.009
NR-AhR : 0.151
NR-Aromatase : 0.626
NR-ER : 0.452
NR-ER-LBD : 0.803
NR-PPAR-gamma : 0.063
SR-ARE : 0.619
SR-ATAD5 : 0.178
SR-HSE : 0.612
SR-MMP : 0.909
SR-p53 : 0.518
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.138
t1/2 : 0.82
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