Canonical Smiles : CC(C)=CCCC(C)=CCCC1(C)OC2=CC=C(C=C2C=C1)C(O)=O
Inchi Key : MSDAWPKHHPLFBC-RQZCQDPDSA-N
IUPAC : 2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-2H-chromene-6-carboxylic acid
Pubchem ID : FDB020426
Smiles : CC(C)=CCCC(C)=CCCC1(C)OC2=CC=C(C=C2C=C1)C(O)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 340.2
Volume : 379.871
Density : 0.896
nHA : 3
nHD : 1
nRot : 7
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 14
Flexibility : 0.5
Stereo Centers : 1
TPSA : 46.53
logS : -4.17
logP: 6.182
logD7.4 : 5.116
ABSORPTION
Caco-2 Permeability : -4.854
MDCK Permeability : 0.0000269207
Pgp-inhibitor : 0.204
Pgp-substrate : 0.005
HIA : 0.04
F20% : 0.011
F30% : 0.013
DISTRIBUTION
PPB : 0.997817
VD : 0.4
BBB Penetration : 0.027
Fu : 0.0254617
METABOLISM
CYP 1A2 inhibitor : 0.13
CYP 1A2 substrate : 0.264
CYP 2C19 inhibitor : 0.097
CYP 2C19 substrate : 0.163
CYP 2C9 inhibitor : 0.569
CYP 2C9 substrate : 0.527
CYP 2D6 inhibitor : 0.775
CYP 2D6 substrate : 0.124
CYP 3A4 inhibitor : 0.422
CYP 3A4 substrate : 0.134
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MEDICINAL CHEMISTRY
QED : 0.617
SAscore : 3.354
Fsp : 0.409
MCE-18 : 45.968
NPscore : 2.618
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 : 0.055
H-HT : 0.945
DILI : 0.245
AMES Toxicity : 0.001
Rat Oral Acute Toxicity : 0.013
FDAMDD : 0.047
Skin Sensitization : 0.941
Carcinogencity : 0.057
Eye Corrosion : 0.003
Eye Irritation : 0.124
Respiratory Toxicity : 0.132
Bioconcentration Factor : 0.452
IGC50 : 3.268
LC50FM : 5.71
LC50DM : 5.197
NR-AR : 0.115
NR-AR-LBD: 0.051
NR-AhR : 0.299
NR-Aromatase : 0.109
NR-ER : 0.212
NR-ER-LBD : 0.131
NR-PPAR-gamma : 0.65
SR-ARE : 0.704
SR-ATAD5 : 0.15
SR-HSE : 0.465
SR-MMP : 0.827
SR-p53 : 0.707
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 : 0
EXCRETION
CL : 2.979
t1/2 : 0.491
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