Canonical Smiles : CCC12CCCN3C1C4(CC3)C(CC2)N(C5=C4C=CC(=C5O)OC)C(=O)C
Inchi Key : CITPXCNSMZMNIW-UHFFFAOYSA-N
IUPAC : 1-(12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone
Pubchem ID : 632854
Smiles : CCC12CCCN3CCC4(c5ccc(OC)c(O)c5N(C(C)=O)C4CC1)C32
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 370.23
Volume : 384.104
Density : 0.964
nHA : 5
nHD : 1
nRot : 3
nRing : 5
Max Ring : 18
nHet: 5
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 4
TPSA : 53.01
logS : -3.313
logP: 2.607
logD7.4 : 2.475
ABSORPTION
Caco-2 Permeability : -4.809
MDCK Permeability : 0.0000215493
Pgp-inhibitor : 0.093
Pgp-substrate : 0.75
HIA : 0.009
F20% : 0.01
F30% : 0.978
DISTRIBUTION
PPB : 0.618222
VD : 2.103
BBB Penetration : 0.979
Fu : 0.421173
METABOLISM
CYP 1A2 inhibitor : 0.022
CYP 1A2 substrate : 0.739
CYP 2C19 inhibitor : 0.036
CYP 2C19 substrate : 0.93
CYP 2C9 inhibitor : 0.062
CYP 2C9 substrate : 0.222
CYP 2D6 inhibitor : 0.69
CYP 2D6 substrate : 0.658
CYP 3A4 inhibitor : 0.714
CYP 3A4 substrate : 0.933
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MEDICINAL CHEMISTRY
QED : 0.867
SAscore : 4.748
Fsp : 0.682
MCE-18 : 137.838
NPscore : 2.011
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.064
H-HT : 0.373
DILI : 0.034
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.312
FDAMDD : 0.897
Skin Sensitization : 0.068
Carcinogencity : 0.769
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.903
Bioconcentration Factor : 1.294
IGC50 : 2.119
LC50FM : 3.273
LC50DM : 3.739
NR-AR : 0.136
NR-AR-LBD: 0.012
NR-AhR : 0.145
NR-Aromatase : 0.824
NR-ER : 0.092
NR-ER-LBD : 0.018
NR-PPAR-gamma : 0.016
SR-ARE : 0.756
SR-ATAD5 : 0.088
SR-HSE : 0.612
SR-MMP : 0.313
SR-p53 : 0.874
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 : 3
EXCRETION
CL : 4.642
t1/2 : 0.503
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