Canonical Smiles : CC1C2CCC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)CN1
Inchi Key : VZEOMTUPOPCHIZ-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-14,17-dien-16-one
Pubchem ID : 21573748
Smiles : CC1NCC23CC(O)C4C(CC=C5CC(=O)C=CC54C)C2CCC13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 327.22
Volume : 349.658
Density : 0.936
nHA : 3
nHD : 2
nRot : 0
nRing : 5
Max Ring : 20
nHet: 3
fChar : 0
nRig : 25
Flexibility : 0
Stereo Centers : 8
TPSA : 49.33
logS : -3.992
logP: 2.52
logD7.4 : 2.772
ABSORPTION
Caco-2 Permeability : -4.795
MDCK Permeability : 0.0000108472
Pgp-inhibitor : 0.004
Pgp-substrate : 0.002
HIA : 0.058
F20% : 0.003
F30% : 0.008
DISTRIBUTION
PPB : 0.537095
VD : 0.915
BBB Penetration : 0.93
Fu : 0.45347
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.188
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.802
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.098
CYP 2D6 inhibitor : 0.458
CYP 2D6 substrate : 0.238
CYP 3A4 inhibitor : 0.791
CYP 3A4 substrate : 0.709
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MEDICINAL CHEMISTRY
QED : 0.673
SAscore : 5.494
Fsp : 0.762
MCE-18 : 108.946
NPscore : 3.116
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 : 0.047
H-HT : 0.316
DILI : 0.047
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.608
FDAMDD : 0.937
Skin Sensitization : 0.065
Carcinogencity : 0.824
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.971
Bioconcentration Factor : 0.497
IGC50 : 3.559
LC50FM : 4.255
LC50DM : 4.454
NR-AR : 0.007
NR-AR-LBD: 0.01
NR-AhR : 0.002
NR-Aromatase : 0.006
NR-ER : 0.075
NR-ER-LBD : 0.603
NR-PPAR-gamma : 0.004
SR-ARE : 0.354
SR-ATAD5 : 0.415
SR-HSE : 0.507
SR-MMP : 0.188
SR-p53 : 0.034
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 : 13.962
t1/2 : 0.165
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