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Details of : Cannabifuran
Canonical Smiles : Cccccc1=Cc(=C2C(=C1)Oc3=C(C=Cc(=C23)C(C)C)C)O
Inchi Key : Vngqmwzhhncmlq-Uhfffaoysa-N
IUPAC : 6-Methyl-3-Pentyl-9-Propan-2-Yldibenzofuran-1-Ol
Pubchem ID : 9966466
Smiles : CCCCCc1cc(O)c2c(c1)oc1c(C)ccc(C(C)C)c12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 310.19
Volume : 347.864
Density : 0.892
nHA : 2
nHD : 1
nRot : 5
nRing : 3
Max Ring : 13
nHet: 2
fChar : 0
nRig : 15
Flexibility : 0.333
Stereo Centers : 0
TPSA : 33.37
logS : -7.024
logP: 7.139
logD7.4 : 5.24
ABSORPTION
Caco-2 Permeability : -5.091
MDCK Permeability : 0.0000117126
Pgp-inhibitor : 0.986
Pgp-substrate : 0.397
HIA : 0.005
F20% : 0.845
F30% : 0.992
DISTRIBUTION
PPB : 1.00222
VD : 2.414
BBB Penetration : 0.132
Fu : 0.0203383
METABOLISM
CYP 1A2 inhibitor : 0.962
CYP 1A2 substrate : 0.782
CYP 2C19 inhibitor : 0.909
CYP 2C19 substrate : 0.214
CYP 2C9 inhibitor : 0.723
CYP 2C9 substrate : 0.943
CYP 2D6 inhibitor : 0.719
CYP 2D6 substrate : 0.9
CYP 3A4 inhibitor : 0.205
CYP 3A4 substrate : 0.23
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MEDICINAL CHEMISTRY
QED : 0.549
SAscore : 2.552
Fsp : 0.429
MCE-18 : 18
NPscore : 0.603
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 : 0.026
H-HT : 0.236
DILI : 0.919
AMES Toxicity : 0.66
Rat Oral Acute Toxicity : 0.267
FDAMDD : 0.886
Skin Sensitization : 0.747
Carcinogencity : 0.115
Eye Corrosion : 0.027
Eye Irritation : 0.903
Respiratory Toxicity : 0.726
Bioconcentration Factor : 2.04
IGC50 : 5.228
LC50FM : 5.945
LC50DM : 6.025
NR-AR : 0.013
NR-AR-LBD: 0.005
NR-AhR : 0.892
NR-Aromatase : 0.859
NR-ER : 0.329
NR-ER-LBD : 0.269
NR-PPAR-gamma : 0.946
SR-ARE : 0.892
SR-ATAD5 : 0.015
SR-HSE : 0.803
SR-MMP : 0.945
SR-p53 : 0.885
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.423
t1/2 : 0.097
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