Canonical Smiles : Cc1=C(C(=C2Ccc3=C(C=Cc=C3Oc2=C1Oc)O)Oc)O
Inchi Key : Xvmlddfwhngjme-Uhfffaoysa-N
IUPAC : 1,4-Dimethoxy-2-Methyl-5,6-Dihydrobenzo[B][1]Benzoxepine-3,7-Diol
Pubchem ID : 16680045
Smiles : COc1c(O)c(C)c(OC)c2c1CCc1c(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 : -3.543
logP: 3.963
logD7.4 : 3.042
ABSORPTION
Caco-2 Permeability : -4.922
MDCK Permeability : 0.0000244207
Pgp-inhibitor : 0.011
Pgp-substrate : 0.004
HIA : 0.021
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.981986
VD : 0.491
BBB Penetration : 0.025
Fu : 0.0294645
METABOLISM
CYP 1A2 inhibitor : 0.857
CYP 1A2 substrate : 0.962
CYP 2C19 inhibitor : 0.487
CYP 2C19 substrate : 0.799
CYP 2C9 inhibitor : 0.297
CYP 2C9 substrate : 0.911
CYP 2D6 inhibitor : 0.089
CYP 2D6 substrate : 0.885
CYP 3A4 inhibitor : 0.231
CYP 3A4 substrate : 0.675
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MEDICINAL CHEMISTRY
QED : 0.89
SAscore : 2.808
Fsp : 0.294
MCE-18 : 39.273
NPscore : 1.565
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
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 : 0.037
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.773
FDAMDD : 0.264
Skin Sensitization : 0.941
Carcinogencity : 0.135
Eye Corrosion : 0.003
Eye Irritation : 0.876
Respiratory Toxicity : 0.594
Bioconcentration Factor : 1.976
IGC50 : 3.943
LC50FM : 4.614
LC50DM : 6.426
NR-AR : 0.018
NR-AR-LBD: 0.062
NR-AhR : 0.72
NR-Aromatase : 0.756
NR-ER : 0.873
NR-ER-LBD : 0.662
NR-PPAR-gamma : 0.884
SR-ARE : 0.795
SR-ATAD5 : 0.043
SR-HSE : 0.461
SR-MMP : 0.848
SR-p53 : 0.871
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.129
t1/2 : 0.53
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