Canonical Smiles : CC1C2CCC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C=N1
Inchi Key : IRJULQGCGHNQDS-RSOCUBRASA-N
IUPAC : (1S,2S,5S,6S,9R,11R,12S,13R)-11-hydroxy-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one
Pubchem ID : 76308534
Smiles : CC1C2CCC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C=N1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 325.2
Volume : 347.021
Density : 0.937
nHA : 3
nHD : 1
nRot : 0
nRing : 5
Max Ring : 20
nHet: 3
fChar : 0
nRig : 25
Flexibility : 0
Stereo Centers : 8
TPSA : 49.66
logS : -4.354
logP: 2.935
logD7.4 : 3.237
ABSORPTION
Caco-2 Permeability : -4.702
MDCK Permeability : 0.0000371442
Pgp-inhibitor : 0.016
Pgp-substrate : 0.001
HIA : 0.045
F20% : 0.009
F30% : 0.005
DISTRIBUTION
PPB : 0.866684
VD : 0.793
BBB Penetration : 0.982
Fu : 0.0885841
METABOLISM
CYP 1A2 inhibitor : 0.019
CYP 1A2 substrate : 0.402
CYP 2C19 inhibitor : 0.116
CYP 2C19 substrate : 0.778
CYP 2C9 inhibitor : 0.055
CYP 2C9 substrate : 0.165
CYP 2D6 inhibitor : 0.132
CYP 2D6 substrate : 0.086
CYP 3A4 inhibitor : 0.883
CYP 3A4 substrate : 0.765
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MEDICINAL CHEMISTRY
QED : 0.695
SAscore : 5.675
Fsp : 0.714
MCE-18 : 107.944
NPscore : 3.012
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 : 0.045
H-HT : 0.257
DILI : 0.044
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.607
FDAMDD : 0.925
Skin Sensitization : 0.033
Carcinogencity : 0.905
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.968
Bioconcentration Factor : 0.818
IGC50 : 3.989
LC50FM : 4.675
LC50DM : 5.085
NR-AR : 0.023
NR-AR-LBD: 0.328
NR-AhR : 0.001
NR-Aromatase : 0.027
NR-ER : 0.076
NR-ER-LBD : 0.837
NR-PPAR-gamma : 0.208
SR-ARE : 0.849
SR-ATAD5 : 0.591
SR-HSE : 0.616
SR-MMP : 0.729
SR-p53 : 0.37
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.611
t1/2 : 0.168
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