Canonical Smiles : CC1CC2CC(=O)C3(CCCN4C3(C1)C2CCC4)O
Inchi Key : ALARRFUNNZTEFS-UHFFFAOYSA-N
IUPAC : 10-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
Pubchem ID : 5315953
Smiles : CC1CC2CC(=O)C3(O)CCCN4CCCC2C43C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 263.19
Volume : 277.007
Density : 0.95
nHA : 3
nHD : 1
nRot : 0
nRing : 4
Max Ring : 0
nHet: 3
fChar : 0
nRig : 20
Flexibility : 0
Stereo Centers : 5
TPSA : 40.54
logS : -3.458
logP: 2.561
logD7.4 : 2.154
ABSORPTION
Caco-2 Permeability : -4.689
MDCK Permeability : 0.0000116355
Pgp-inhibitor : 0.028
Pgp-substrate : 0.001
HIA : 0.016
F20% : 0.017
F30% : 0.118
DISTRIBUTION
PPB : 0.190812
VD : 2.949
BBB Penetration : 0.984
Fu : 0.743268
METABOLISM
CYP 1A2 inhibitor : 0.036
CYP 1A2 substrate : 0.863
CYP 2C19 inhibitor : 0.244
CYP 2C19 substrate : 0.95
CYP 2C9 inhibitor : 0.211
CYP 2C9 substrate : 0.178
CYP 2D6 inhibitor : 0.31
CYP 2D6 substrate : 0.607
CYP 3A4 inhibitor : 0.457
CYP 3A4 substrate : 0.922
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MEDICINAL CHEMISTRY
QED : 0.726
SAscore : 5.652
Fsp : 0.938
MCE-18 : 89.774
NPscore : 2.336
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 : 0.023
H-HT : 0.447
DILI : 0.033
AMES Toxicity : 0.047
Rat Oral Acute Toxicity : 0.729
FDAMDD : 0.934
Skin Sensitization : 0.28
Carcinogencity : 0.673
Eye Corrosion : 0.004
Eye Irritation : 0.034
Respiratory Toxicity : 0.814
Bioconcentration Factor : 0.346
IGC50 : 2.001
LC50FM : 2.742
LC50DM : 3.747
NR-AR : 0.028
NR-AR-LBD: 0.004
NR-AhR : 0.049
NR-Aromatase : 0.169
NR-ER : 0.148
NR-ER-LBD : 0.029
NR-PPAR-gamma : 0.004
SR-ARE : 0.111
SR-ATAD5 : 0.01
SR-HSE : 0.012
SR-MMP : 0.341
SR-p53 : 0.01
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 : 11.682
t1/2 : 0.219
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