Canonical Smiles : Cc(C1Cc2Cc3(C1N(C2)Ccc4=C3Nc5=C4C=C(C=C5)Oc)C(=O)Oc)O
Inchi Key : Oymqkbzmkfjpmh-Vjmpxsklsa-N
IUPAC : Methyl (1S,15R,17S,18S)-17-[(1S)-1-Hydroxyethyl]-7-Methoxy-3,13-Diazapentacyclo[13.3.1.02,10.04,9.013,18]Nonadeca-2(10),4(9),5,7-Tetraene-1-Carboxylate
Pubchem ID : 196982
Smiles : COC(=O)C12CC3CC(C(C)O)C1N(CCc1c2[nH]c2ccc(OC)cc12)C3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 384.2
Volume : 390.258
Density : 0.984
nHA : 6
nHD : 2
nRot : 4
nRing : 6
Max Ring : 0
nHet: 6
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 6
TPSA : 74.79
logS : -3.145
logP: 2.57
logD7.4 : 2.513
ABSORPTION
Caco-2 Permeability : -5.022
MDCK Permeability : 0.00000888833
Pgp-inhibitor : 0.449
Pgp-substrate : 0.591
HIA : 0.023
F20% : 0.006
F30% : 0.008
DISTRIBUTION
PPB : 0.809349
VD : 2.179
BBB Penetration : 0.948
Fu : 0.203087
METABOLISM
CYP 1A2 inhibitor : 0.153
CYP 1A2 substrate : 0.949
CYP 2C19 inhibitor : 0.213
CYP 2C19 substrate : 0.935
CYP 2C9 inhibitor : 0.033
CYP 2C9 substrate : 0.806
CYP 2D6 inhibitor : 0.944
CYP 2D6 substrate : 0.923
CYP 3A4 inhibitor : 0.718
CYP 3A4 substrate : 0.832
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MEDICINAL CHEMISTRY
QED : 0.794
SAscore : 5.219
Fsp : 0.591
MCE-18 : 101.914
NPscore : 1.521
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.145
H-HT : 0.396
DILI : 0.046
AMES Toxicity : 0.122
Rat Oral Acute Toxicity : 0.912
FDAMDD : 0.926
Skin Sensitization : 0.019
Carcinogencity : 0.246
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.936
Bioconcentration Factor : 0.428
IGC50 : 2.64
LC50FM : 3.151
LC50DM : 5.173
NR-AR : 0.004
NR-AR-LBD: 0.004
NR-AhR : 0.902
NR-Aromatase : 0.013
NR-ER : 0.083
NR-ER-LBD : 0.536
NR-PPAR-gamma : 0.004
SR-ARE : 0.064
SR-ATAD5 : 0.047
SR-HSE : 0.281
SR-MMP : 0.236
SR-p53 : 0.676
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.631
t1/2 : 0.354
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