Canonical Smiles : CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)C
Inchi Key : HICAMHOOTMOHPA-UHFFFAOYSA-N
IUPAC : 6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran
Pubchem ID : 572766
Smiles : C=CC1(C)Cc2occ(C)c2CC1C(=C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 216.15
Volume : 249.128
Density : 0.868
nHA : 1
nHD : 0
nRot : 2
nRing : 2
Max Ring : 9
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0.167
Stereo Centers : 2
TPSA : 13.14
logS : -4.562
logP: 4.448
logD7.4 : 4.414
ABSORPTION
Caco-2 Permeability : -4.66
MDCK Permeability : 0.0000273977
Pgp-inhibitor : 0.909
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.522
F30% : 0.003
DISTRIBUTION
PPB : 0.938844
VD : 2.468
BBB Penetration : 0.248
Fu : 0.0393426
METABOLISM
CYP 1A2 inhibitor : 0.461
CYP 1A2 substrate : 0.671
CYP 2C19 inhibitor : 0.455
CYP 2C19 substrate : 0.839
CYP 2C9 inhibitor : 0.258
CYP 2C9 substrate : 0.657
CYP 2D6 inhibitor : 0.644
CYP 2D6 substrate : 0.916
CYP 3A4 inhibitor : 0.812
CYP 3A4 substrate : 0.389
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MEDICINAL CHEMISTRY
QED : 0.679
SAscore : 4.379
Fsp : 0.467
MCE-18 : 47.091
NPscore : 2.922
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.151
DILI : 0.12
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.197
FDAMDD : 0.24
Skin Sensitization : 0.046
Carcinogencity : 0.563
Eye Corrosion : 0.004
Eye Irritation : 0.103
Respiratory Toxicity : 0.894
Bioconcentration Factor : 3.063
IGC50 : 3.285
LC50FM : 4.955
LC50DM : 6.508
NR-AR : 0.016
NR-AR-LBD: 0.006
NR-AhR : 0.007
NR-Aromatase : 0.403
NR-ER : 0.109
NR-ER-LBD : 0.401
NR-PPAR-gamma : 0.013
SR-ARE : 0.085
SR-ATAD5 : 0.012
SR-HSE : 0.062
SR-MMP : 0.383
SR-p53 : 0.028
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.713
t1/2 : 0.124
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