Canonical Smiles : CN1CCC2=CC(=C(C3=C2C1CCC4=CC(=C(C(=C43)OC)OC)O)O)OC
Inchi Key : MITMOIGRCVEHJP-CYBMUJFWSA-N
IUPAC : (10R)-3,4,16-trimethoxy-11-methyl-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,14,16-hexaene-5,17-diol
Pubchem ID : 7003568
Smiles : CN1CCC2=CC(=C(C3=C2C1CCC4=CC(=C(C(=C43)OC)OC)O)O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 371.17
Volume : 376.675
Density : 0.985
nHA : 6
nHD : 2
nRot : 3
nRing : 4
Max Ring : 17
nHet: 6
fChar : 0
nRig : 21
Flexibility : 0.143
Stereo Centers : 1
TPSA : 71.39
logS : -1.932
logP: 2.373
logD7.4 : 2.653
ABSORPTION
Caco-2 Permeability : -4.866
MDCK Permeability : 0.0000133925
Pgp-inhibitor : 0.073
Pgp-substrate : 0.569
HIA : 0.005
F20% : 0.006
F30% : 0.008
DISTRIBUTION
PPB : 0.881039
VD : 1.452
BBB Penetration : 0.862
Fu : 0.0941432
METABOLISM
CYP 1A2 inhibitor : 0.195
CYP 1A2 substrate : 0.969
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.87
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.616
CYP 2D6 inhibitor : 0.038
CYP 2D6 substrate : 0.892
CYP 3A4 inhibitor : 0.059
CYP 3A4 substrate : 0.914
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MEDICINAL CHEMISTRY
QED : 0.863
SAscore : 3.282
Fsp : 0.429
MCE-18 : 80
NPscore : 1.669
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.497
H-HT : 0.133
DILI : 0.196
AMES Toxicity : 0.259
Rat Oral Acute Toxicity : 0.243
FDAMDD : 0.889
Skin Sensitization : 0.569
Carcinogencity : 0.028
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.867
Bioconcentration Factor : 1.511
IGC50 : 4.212
LC50FM : 5.745
LC50DM : 7.026
NR-AR : 0.154
NR-AR-LBD: 0.035
NR-AhR : 0.937
NR-Aromatase : 0.303
NR-ER : 0.247
NR-ER-LBD : 0.069
NR-PPAR-gamma : 0.035
SR-ARE : 0.66
SR-ATAD5 : 0.275
SR-HSE : 0.471
SR-MMP : 0.869
SR-p53 : 0.901
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.32
t1/2 : 0.527
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