Canonical Smiles : CC=C1CN(C2CC3=C(C(=O)CC1C2(CO)C(=O)OC)NC4=CC=CC=C34)C
Inchi Key : CZRUSFCSECMUDS-VQHRILDESA-N
IUPAC : methyl (1S,14S,15E,18R)-15-ethylidene-18-(hydroxymethyl)-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Pubchem ID : 131636659
Smiles : CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(=O)CC1C2(CO)C(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 382.19
Volume : 393.542
Density : 0.971
nHA : 6
nHD : 2
nRot : 3
nRing : 4
Max Ring : 17
nHet: 6
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 3
TPSA : 82.63
logS : -3.396
logP: 2.8
logD7.4 : 3.035
ABSORPTION
Caco-2 Permeability : -4.639
MDCK Permeability : 0.0000118306
Pgp-inhibitor : 0.076
Pgp-substrate : 0.019
HIA : 0.073
F20% : 0.004
F30% : 0.224
DISTRIBUTION
PPB : 0.755152
VD : 1.384
BBB Penetration : 0.975
Fu : 0.363752
METABOLISM
CYP 1A2 inhibitor : 0.713
CYP 1A2 substrate : 0.594
CYP 2C19 inhibitor : 0.137
CYP 2C19 substrate : 0.905
CYP 2C9 inhibitor : 0.038
CYP 2C9 substrate : 0.535
CYP 2D6 inhibitor : 0.909
CYP 2D6 substrate : 0.875
CYP 3A4 inhibitor : 0.586
CYP 3A4 substrate : 0.763
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MEDICINAL CHEMISTRY
QED : 0.615
SAscore : 4.844
Fsp : 0.455
MCE-18 : 84.375
NPscore : 1.896
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.083
DILI : 0.069
AMES Toxicity : 0.048
Rat Oral Acute Toxicity : 0.964
FDAMDD : 0.884
Skin Sensitization : 0.112
Carcinogencity : 0.952
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.988
Bioconcentration Factor : 0.416
IGC50 : 3.382
LC50FM : 4.904
LC50DM : 5.231
NR-AR : 0.005
NR-AR-LBD: 0.003
NR-AhR : 0.918
NR-Aromatase : 0.175
NR-ER : 0.083
NR-ER-LBD : 0.046
NR-PPAR-gamma : 0.005
SR-ARE : 0.44
SR-ATAD5 : 0.027
SR-HSE : 0.109
SR-MMP : 0.337
SR-p53 : 0.75
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.522
t1/2 : 0.189
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