Canonical Smiles : CC1C2CCC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C(=O)N1
Inchi Key : ZFDFFZSCUSDQEX-MNDZJSSJSA-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-diene-8,16-dione
Pubchem ID : 12044304
Smiles : CC1NC(=O)C23CC(O)C4C(CC=C5CC(=O)C=CC54C)C2CCC13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 341.2
Volume : 355.811
Density : 0.959
nHA : 4
nHD : 2
nRot : 0
nRing : 5
Max Ring : 20
nHet: 4
fChar : 0
nRig : 26
Flexibility : 0
Stereo Centers : 8
TPSA : 66.4
logS : -4.117
logP: 2.309
logD7.4 : 2.544
ABSORPTION
Caco-2 Permeability : -4.748
MDCK Permeability : 0.0000617376
Pgp-inhibitor : 0.011
Pgp-substrate : 0.003
HIA : 0.072
F20% : 0.003
F30% : 0.003
DISTRIBUTION
PPB : 0.804055
VD : 0.725
BBB Penetration : 0.992
Fu : 0.152447
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.623
CYP 2C19 inhibitor : 0.103
CYP 2C19 substrate : 0.753
CYP 2C9 inhibitor : 0.046
CYP 2C9 substrate : 0.31
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.099
CYP 3A4 inhibitor : 0.838
CYP 3A4 substrate : 0.632
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MEDICINAL CHEMISTRY
QED : 0.665
SAscore : 5.478
Fsp : 0.714
MCE-18 : 111.667
NPscore : 2.84
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 : 0.019
H-HT : 0.209
DILI : 0.038
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.357
FDAMDD : 0.895
Skin Sensitization : 0.027
Carcinogencity : 0.92
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.955
Bioconcentration Factor : 0.245
IGC50 : 2.766
LC50FM : 3.633
LC50DM : 4.796
NR-AR : 0.029
NR-AR-LBD: 0.024
NR-AhR : 0.004
NR-Aromatase : 0.018
NR-ER : 0.097
NR-ER-LBD : 0.738
NR-PPAR-gamma : 0.049
SR-ARE : 0.689
SR-ATAD5 : 0.254
SR-HSE : 0.362
SR-MMP : 0.492
SR-p53 : 0.029
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 : 13.46
t1/2 : 0.218
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