Canonical Smiles : Cn1Ccc2=Cc3=C(C4=C2C1Cc5=Cc(=C(C=C54)Oc)Oc)Oco3
Inchi Key : Yjwbwqwuhvxpnc-Aweznqclsa-N
IUPAC : (12S)-16,17-Dimethoxy-11-Methyl-3,5-Dioxa-11-Azapentacyclo[10.7.1.02,6.08,20.014,19]Icosa-1(20),2(6),7,14,16,18-Hexaene
Pubchem ID : 101300
Smiles : COc1cc2c(cc1OC)-c1c3c(cc4c1C(C2)N(C)CC4)OCO3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 339.15
Volume : 342.033
Density : 0.992
nHA : 5
nHD : 0
nRot : 2
nRing : 5
Max Ring : 19
nHet: 5
fChar : 0
nRig : 24
Flexibility : 0.083
Stereo Centers : 1
TPSA : 40.16
logS : -2.97
logP: 3.03
logD7.4 : 2.897
ABSORPTION
Caco-2 Permeability : -4.809
MDCK Permeability : 0.000032674
Pgp-inhibitor : 0.217
Pgp-substrate : 0.848
HIA : 0.001
F20% : 0.003
F30% : 0.067
DISTRIBUTION
PPB : 0.885024
VD : 2.219
BBB Penetration : 0.975
Fu : 0.058187
METABOLISM
CYP 1A2 inhibitor : 0.604
CYP 1A2 substrate : 0.96
CYP 2C19 inhibitor : 0.213
CYP 2C19 substrate : 0.941
CYP 2C9 inhibitor : 0.016
CYP 2C9 substrate : 0.807
CYP 2D6 inhibitor : 0.693
CYP 2D6 substrate : 0.939
CYP 3A4 inhibitor : 0.673
CYP 3A4 substrate : 0.921
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MEDICINAL CHEMISTRY
QED : 0.84
SAscore : 3.117
Fsp : 0.4
MCE-18 : 87.286
NPscore : 1.478
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.628
H-HT : 0.198
DILI : 0.574
AMES Toxicity : 0.437
Rat Oral Acute Toxicity : 0.58
FDAMDD : 0.913
Skin Sensitization : 0.146
Carcinogencity : 0.469
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.924
Bioconcentration Factor : 2.68
IGC50 : 4.123
LC50FM : 6.177
LC50DM : 6.84
NR-AR : 0.027
NR-AR-LBD: 0.039
NR-AhR : 0.954
NR-Aromatase : 0.114
NR-ER : 0.085
NR-ER-LBD : 0.023
NR-PPAR-gamma : 0.004
SR-ARE : 0.486
SR-ATAD5 : 0.181
SR-HSE : 0.101
SR-MMP : 0.593
SR-p53 : 0.889
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.11
t1/2 : 0.293
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