Canonical Smiles : Cc1=Coc2=C1C(=O)C(C(C2)(C)C=C)C(=C)C
Inchi Key : Zvmjxsjcblrapd-Zfwwwqnusa-N
IUPAC : (5R,6R)-6-Ethenyl-3,6-Dimethyl-5-Prop-1-En-2-Yl-5,7-Dihydro-1-Benzofuran-4-One
Pubchem ID : 3081930
Smiles : C=CC1(C)Cc2occ(C)c2C(=O)C1=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 230.13
Volume : 255.281
Density : 0.901
nHA : 2
nHD : 0
nRot : 1
nRing : 2
Max Ring : 9
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0.077
Stereo Centers : 1
TPSA : 30.21
logS : -4.742
logP: 3.526
logD7.4 : 4.047
ABSORPTION
Caco-2 Permeability : -4.662
MDCK Permeability : 0.0000235676
Pgp-inhibitor : 0.612
Pgp-substrate : 0.017
HIA : 0.006
F20% : 0.008
F30% : 0.002
DISTRIBUTION
PPB : 0.951723
VD : 1.761
BBB Penetration : 0.009
Fu : 0.0469953
METABOLISM
CYP 1A2 inhibitor : 0.958
CYP 1A2 substrate : 0.782
CYP 2C19 inhibitor : 0.837
CYP 2C19 substrate : 0.75
CYP 2C9 inhibitor : 0.637
CYP 2C9 substrate : 0.19
CYP 2D6 inhibitor : 0.91
CYP 2D6 substrate : 0.281
CYP 3A4 inhibitor : 0.901
CYP 3A4 substrate : 0.486
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MEDICINAL CHEMISTRY
QED : 0.541
SAscore : 4.158
Fsp : 0.4
MCE-18 : 47.857
NPscore : 2.068
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.265
DILI : 0.252
AMES Toxicity : 0.058
Rat Oral Acute Toxicity : 0.626
FDAMDD : 0.105
Skin Sensitization : 0.169
Carcinogencity : 0.916
Eye Corrosion : 0.005
Eye Irritation : 0.022
Respiratory Toxicity : 0.98
Bioconcentration Factor : 1.377
IGC50 : 4.61
LC50FM : 5.188
LC50DM : 4.525
NR-AR : 0.009
NR-AR-LBD: 0.006
NR-AhR : 0.735
NR-Aromatase : 0.775
NR-ER : 0.288
NR-ER-LBD : 0.196
NR-PPAR-gamma : 0.011
SR-ARE : 0.346
SR-ATAD5 : 0.022
SR-HSE : 0.047
SR-MMP : 0.235
SR-p53 : 0.707
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 6.003
t1/2 : 0.252
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