Canonical Smiles : Cc(Cc1=Cc2=C(C=C1)Oco2)C(C)Cc3=Cc(=C(C=C3)O)Oc
Inchi Key : Qddilovmgwungd-Uonogxrcsa-N
IUPAC : 4-[(2S,3R)-4-(1,3-Benzodioxol-5-Yl)-2,3-Dimethylbutyl]-2-Methoxyphenol
Pubchem ID : 10404245
Smiles : COc1cc(CC(C)C(C)Cc2ccc3c(c2)OCO3)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 328.17
Volume : 348.149
Density : 0.943
nHA : 4
nHD : 1
nRot : 6
nRing : 3
Max Ring : 9
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0.375
Stereo Centers : 2
TPSA : 47.92
logS : -5.778
logP: 4.657
logD7.4 : 4.1
ABSORPTION
Caco-2 Permeability : -4.843
MDCK Permeability : 0.0000207006
Pgp-inhibitor : 0.92
Pgp-substrate : 0.043
HIA : 0.002
F20% : 0.01
F30% : 0.153
DISTRIBUTION
PPB : 0.991096
VD : 1.574
BBB Penetration : 0.09
Fu : 0.0108444
METABOLISM
CYP 1A2 inhibitor : 0.952
CYP 1A2 substrate : 0.841
CYP 2C19 inhibitor : 0.981
CYP 2C19 substrate : 0.552
CYP 2C9 inhibitor : 0.916
CYP 2C9 substrate : 0.921
CYP 2D6 inhibitor : 0.98
CYP 2D6 substrate : 0.937
CYP 3A4 inhibitor : 0.972
CYP 3A4 substrate : 0.838
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MEDICINAL CHEMISTRY
QED : 0.864
SAscore : 2.927
Fsp : 0.4
MCE-18 : 52.214
NPscore : 0.64
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.103
H-HT : 0.172
DILI : 0.765
AMES Toxicity : 0.075
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.264
Skin Sensitization : 0.888
Carcinogencity : 0.881
Eye Corrosion : 0.004
Eye Irritation : 0.407
Respiratory Toxicity : 0.474
Bioconcentration Factor : 2.714
IGC50 : 4.698
LC50FM : 5.152
LC50DM : 6.172
NR-AR : 0.31
NR-AR-LBD: 0.13
NR-AhR : 0.831
NR-Aromatase : 0.506
NR-ER : 0.478
NR-ER-LBD : 0.656
NR-PPAR-gamma : 0.003
SR-ARE : 0.344
SR-ATAD5 : 0.203
SR-HSE : 0.221
SR-MMP : 0.721
SR-p53 : 0.577
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 : 2
EXCRETION
CL : 18.556
t1/2 : 0.404
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