Canonical Smiles : CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C
Inchi Key : CXBGOBGJHGGWIE-ACSXSLCXSA-N
IUPAC : methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
Pubchem ID : 260535
Smiles : CCC12C=CCN3CCC4(c5ccc(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 456.23
Volume : 457.09
Density : 0.998
nHA : 8
nHD : 1
nRot : 6
nRing : 5
Max Ring : 18
nHet: 8
fChar : 0
nRig : 25
Flexibility : 0.24
Stereo Centers : 6
TPSA : 88.54
logS : -4.048
logP: 2.508
logD7.4 : 2.11
ABSORPTION
Caco-2 Permeability : -5.107
MDCK Permeability : 0.0000512385
Pgp-inhibitor : 0.999
Pgp-substrate : 0.141
HIA : 0.877
F20% : 0.894
F30% : 0.961
DISTRIBUTION
PPB : 0.600305
VD : 1.176
BBB Penetration : 0.91
Fu : 0.461665
METABOLISM
CYP 1A2 inhibitor : 0.017
CYP 1A2 substrate : 0.939
CYP 2C19 inhibitor : 0.093
CYP 2C19 substrate : 0.911
CYP 2C9 inhibitor : 0.037
CYP 2C9 substrate : 0.284
CYP 2D6 inhibitor : 0.975
CYP 2D6 substrate : 0.899
CYP 3A4 inhibitor : 0.727
CYP 3A4 substrate : 0.734
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MEDICINAL CHEMISTRY
QED : 0.541
SAscore : 4.91
Fsp : 0.6
MCE-18 : 151.3
NPscore : 2.139
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.06
H-HT : 0.112
DILI : 0.041
AMES Toxicity : 0.071
Rat Oral Acute Toxicity : 0.962
FDAMDD : 0.922
Skin Sensitization : 0.034
Carcinogencity : 0.928
Eye Corrosion : 0.003
Eye Irritation : 0.023
Respiratory Toxicity : 0.97
Bioconcentration Factor : 0.596
IGC50 : 2.759
LC50FM : 3.945
LC50DM : 4.534
NR-AR : 0.008
NR-AR-LBD: 0.137
NR-AhR : 0.016
NR-Aromatase : 0.052
NR-ER : 0.08
NR-ER-LBD : 0.44
NR-PPAR-gamma : 0.013
SR-ARE : 0.437
SR-ATAD5 : 0.899
SR-HSE : 0.073
SR-MMP : 0.573
SR-p53 : 0.957
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.975
t1/2 : 0.012
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