Canonical Smiles : Cc1=C(C(=C2Ccc3=C(C=Cc=C3Oc2=C1Oc)O)O)Oc
Inchi Key : Swprpbcozyzamd-Uhfffaoysa-N
IUPAC : 1,3-Dimethoxy-2-Methyl-5,6-Dihydrobenzo[B][1]Benzoxepine-4,7-Diol
Pubchem ID : 16679964
Smiles : COc1c(C)c(OC)c2c(c1O)CCc1c(O)cccc1O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 302.12
Volume : 305.051
Density : 0.99
nHA : 5
nHD : 2
nRot : 2
nRing : 3
Max Ring : 15
nHet: 5
fChar : 0
nRig : 17
Flexibility : 0.118
Stereo Centers : 0
TPSA : 68.15
logS : -3.549
logP: 4.041
logD7.4 : 3.051
ABSORPTION
Caco-2 Permeability : -4.935
MDCK Permeability : 0.0000235905
Pgp-inhibitor : 0.012
Pgp-substrate : 0.004
HIA : 0.019
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.981228
VD : 0.517
BBB Penetration : 0.024
Fu : 0.0263097
METABOLISM
CYP 1A2 inhibitor : 0.86
CYP 1A2 substrate : 0.961
CYP 2C19 inhibitor : 0.462
CYP 2C19 substrate : 0.793
CYP 2C9 inhibitor : 0.297
CYP 2C9 substrate : 0.9
CYP 2D6 inhibitor : 0.1
CYP 2D6 substrate : 0.883
CYP 3A4 inhibitor : 0.207
CYP 3A4 substrate : 0.681
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MEDICINAL CHEMISTRY
QED : 0.89
SAscore : 2.783
Fsp : 0.294
MCE-18 : 39.273
NPscore : 1.512
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.028
DILI : 0.038
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.763
FDAMDD : 0.248
Skin Sensitization : 0.942
Carcinogencity : 0.123
Eye Corrosion : 0.003
Eye Irritation : 0.875
Respiratory Toxicity : 0.541
Bioconcentration Factor : 2.107
IGC50 : 3.916
LC50FM : 4.65
LC50DM : 6.447
NR-AR : 0.016
NR-AR-LBD: 0.067
NR-AhR : 0.734
NR-Aromatase : 0.763
NR-ER : 0.869
NR-ER-LBD : 0.65
NR-PPAR-gamma : 0.874
SR-ARE : 0.808
SR-ATAD5 : 0.046
SR-HSE : 0.543
SR-MMP : 0.867
SR-p53 : 0.882
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.966
t1/2 : 0.487
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