Canonical Smiles : C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)C(=O)[C@H]([C@@H]1[C@@H]3CC(=O)[C@@H]1[C@H](C)N)CO)N
Inchi Key : QHVKOPHHINRKTD-CATPSLORNA-N
IUPAC :
Pubchem ID :
Smiles : C[C@H](N)C1C(=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)C3C(=O)C(CO)[C@@H]12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 360.24
Volume : 378.001
Density : 0.953
nHA : 5
nHD : 5
nRot : 2
nRing : 4
Max Ring : 17
nHet: 5
fChar : 0
nRig : 22
Flexibility : 0.091
Stereo Centers : 9
TPSA : 106.41
logS : -1.983
logP: 0.792
logD7.4 : 0.54
ABSORPTION
Caco-2 Permeability : -5.703
MDCK Permeability : 0.000356336
Pgp-inhibitor : 0.001
Pgp-substrate : 0.298
HIA : 0.055
F20% : 0.951
F30% : 0.006
DISTRIBUTION
PPB : 0.355746
VD : 0.632
BBB Penetration : 0.231
Fu : 0.595787
METABOLISM
CYP 1A2 inhibitor : 0.017
CYP 1A2 substrate : 0.058
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.309
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.034
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.626
CYP 3A4 inhibitor : 0.741
CYP 3A4 substrate : 0.216
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MEDICINAL CHEMISTRY
QED : 0.646
SAscore : 5.19
Fsp : 0.81
MCE-18 : 69.789
NPscore : 2.113
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 : 0.035
H-HT : 0.243
DILI : 0.169
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.642
FDAMDD : 0.936
Skin Sensitization : 0.08
Carcinogencity : 0.456
Eye Corrosion : 0.007
Eye Irritation : 0.01
Respiratory Toxicity : 0.951
Bioconcentration Factor : 0.232
IGC50 : 3.042
LC50FM : 3.005
LC50DM : 5.535
NR-AR : 0.127
NR-AR-LBD: 0.099
NR-AhR : 0.015
NR-Aromatase : 0.006
NR-ER : 0.349
NR-ER-LBD : 0.02
NR-PPAR-gamma : 0.004
SR-ARE : 0.033
SR-ATAD5 : 0.016
SR-HSE : 0.003
SR-MMP : 0.137
SR-p53 : 0.015
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.44
t1/2 : 0.808
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