Canonical Smiles : CC1(C=CC2=C(O1)C=C(C=C2)OC)C
Inchi Key : CPTJXGLQLVPIGP-UHFFFAOYSA-N
IUPAC : 7-methoxy-2,2-dimethylchromene
Pubchem ID : 28619
Smiles : COc1ccc2c(c1)OC(C)(C)C=C2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 190.1
Volume : 206.03
Density : 0.923
nHA : 2
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 0
TPSA : 18.46
logS : -4.061
logP: 3.718
logD7.4 : 3.646
ABSORPTION
Caco-2 Permeability : -4.567
MDCK Permeability : 0.0000210668
Pgp-inhibitor : 0.988
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.109
F30% : 0.674
DISTRIBUTION
PPB : 0.949224
VD : 2.617
BBB Penetration : 0.65
Fu : 0.0420687
METABOLISM
CYP 1A2 inhibitor : 0.979
CYP 1A2 substrate : 0.944
CYP 2C19 inhibitor : 0.885
CYP 2C19 substrate : 0.881
CYP 2C9 inhibitor : 0.471
CYP 2C9 substrate : 0.915
CYP 2D6 inhibitor : 0.923
CYP 2D6 substrate : 0.914
CYP 3A4 inhibitor : 0.516
CYP 3A4 substrate : 0.555
|
|
MEDICINAL CHEMISTRY
QED : 0.678
SAscore : 2.407
Fsp : 0.333
MCE-18 : 25.5
NPscore : 1.782
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.055
H-HT : 0.882
DILI : 0.286
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.241
FDAMDD : 0.151
Skin Sensitization : 0.734
Carcinogencity : 0.882
Eye Corrosion : 0.041
Eye Irritation : 0.916
Respiratory Toxicity : 0.826
Bioconcentration Factor : 2.501
IGC50 : 3.538
LC50FM : 3.862
LC50DM : 4.675
NR-AR : 0.064
NR-AR-LBD: 0.017
NR-AhR : 0.513
NR-Aromatase : 0.043
NR-ER : 0.337
NR-ER-LBD : 0.536
NR-PPAR-gamma : 0.006
SR-ARE : 0.143
SR-ATAD5 : 0.374
SR-HSE : 0.041
SR-MMP : 0.323
SR-p53 : 0.106
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 : 7.469
t1/2 : 0.299
|