Canonical Smiles : CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)OC(=O)C7=CC=CC=C7)OC)COC
Inchi Key : GCTHZQFWZJMCPY-HFOSXEHBSA-N
IUPAC : [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] benzoate
Pubchem ID : 101939154
Smiles : CCN1CC2(COC)CCC(OC)C34C5CC6C(OC)CC(OC(=O)c7ccccc7)(C(CC23)C14)C5C6OC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 567.32
Volume : 578.775
Density : 0.98
nHA : 8
nHD : 0
nRot : 10
nRing : 7
Max Ring : 6
nHet: 8
fChar : 0
nRig : 32
Flexibility : 0.312
Stereo Centers : 12
TPSA : 83.53
logS : -4.658
logP: 2.808
logD7.4 : 3.131
ABSORPTION
Caco-2 Permeability : -5.081
MDCK Permeability : 0.0000486957
Pgp-inhibitor : 0.999
Pgp-substrate : 0.003
HIA : 0.042
F20% : 0.005
F30% : 0.392
DISTRIBUTION
PPB : 0.317396
VD : 1.759
BBB Penetration : 0.689
Fu : 0.231576
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.137
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.843
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.017
CYP 2D6 inhibitor : 0.646
CYP 2D6 substrate : 0.265
CYP 3A4 inhibitor : 0.754
CYP 3A4 substrate : 0.555
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MEDICINAL CHEMISTRY
QED : 0.437
SAscore : 6.954
Fsp : 0.758
MCE-18 : 198.69
NPscore : 2.91
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.708
H-HT : 0.674
DILI : 0.067
AMES Toxicity : 0.04
Rat Oral Acute Toxicity : 0.37
FDAMDD : 0.945
Skin Sensitization : 0.012
Carcinogencity : 0.018
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.972
Bioconcentration Factor : 2.204
IGC50 : 5.013
LC50FM : 6.518
LC50DM : 7.165
NR-AR : 0.001
NR-AR-LBD: 0.013
NR-AhR : 0.001
NR-Aromatase : 0.092
NR-ER : 0.15
NR-ER-LBD : 0.855
NR-PPAR-gamma : 0.001
SR-ARE : 0.047
SR-ATAD5 : 0.049
SR-HSE : 0.027
SR-MMP : 0.715
SR-p53 : 0.774
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.991
t1/2 : 0.016
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