Canonical Smiles : Cccccc1=Cc(=C2C(=C1)Oc(C3=C2C=C(C=C3)C)(C)C)O
Inchi Key : Vbglyoifklumqg-Uhfffaoysa-N
IUPAC : 6,6,9-Trimethyl-3-Pentylbenzo[C]Chromen-1-Ol
Pubchem ID : 2543
Smiles : CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 310.19
Volume : 347.864
Density : 0.892
nHA : 2
nHD : 1
nRot : 4
nRing : 3
Max Ring : 14
nHet: 2
fChar : 0
nRig : 16
Flexibility : 0.25
Stereo Centers : 0
TPSA : 29.46
logS : -6.181
logP: 6.681
logD7.4 : 4.616
ABSORPTION
Caco-2 Permeability : -5.045
MDCK Permeability : 0.0000128373
Pgp-inhibitor : 0.997
Pgp-substrate : 0.002
HIA : 0.005
F20% : 0.975
F30% : 0.987
DISTRIBUTION
PPB : 0.996377
VD : 2.688
BBB Penetration : 0.26
Fu : 0.0103253
METABOLISM
CYP 1A2 inhibitor : 0.792
CYP 1A2 substrate : 0.791
CYP 2C19 inhibitor : 0.886
CYP 2C19 substrate : 0.162
CYP 2C9 inhibitor : 0.551
CYP 2C9 substrate : 0.878
CYP 2D6 inhibitor : 0.808
CYP 2D6 substrate : 0.879
CYP 3A4 inhibitor : 0.325
CYP 3A4 substrate : 0.585
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MEDICINAL CHEMISTRY
QED : 0.731
SAscore : 2.464
Fsp : 0.429
MCE-18 : 39.267
NPscore : 1.194
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 : 0.05
H-HT : 0.456
DILI : 0.86
AMES Toxicity : 0.042
Rat Oral Acute Toxicity : 0.055
FDAMDD : 0.631
Skin Sensitization : 0.113
Carcinogencity : 0.065
Eye Corrosion : 0.003
Eye Irritation : 0.475
Respiratory Toxicity : 0.371
Bioconcentration Factor : 3.094
IGC50 : 5.154
LC50FM : 6.136
LC50DM : 5.888
NR-AR : 0.114
NR-AR-LBD: 0.008
NR-AhR : 0.85
NR-Aromatase : 0.749
NR-ER : 0.552
NR-ER-LBD : 0.678
NR-PPAR-gamma : 0.92
SR-ARE : 0.862
SR-ATAD5 : 0.016
SR-HSE : 0.777
SR-MMP : 0.958
SR-p53 : 0.7
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.029
t1/2 : 0.07
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