Canonical Smiles : CC1CCC2(CC1=O)C(CC(=O)C2C(C)C)C
Inchi Key : AGUISGUERLMHFF-PKIAMQTDSA-N
IUPAC : (1S,4R,5S,8R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione
Pubchem ID : 5316254
Smiles : CC1CCC2(CC1=O)C(C)CC(=O)C2C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 236.18
Volume : 263.191
Density : 0.897
nHA : 2
nHD : 0
nRot : 1
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0.077
Stereo Centers : 4
TPSA : 34.14
logS : -2.94
logP: 2.632
logD7.4 : 1.271
ABSORPTION
Caco-2 Permeability : -4.57
MDCK Permeability : 0.000021516
Pgp-inhibitor : 0.006
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.1
F30% : 0.91
DISTRIBUTION
PPB : 0.65462
VD : 1.328
BBB Penetration : 0.923
Fu : 0.266182
METABOLISM
CYP 1A2 inhibitor : 0.043
CYP 1A2 substrate : 0.333
CYP 2C19 inhibitor : 0.037
CYP 2C19 substrate : 0.899
CYP 2C9 inhibitor : 0.064
CYP 2C9 substrate : 0.207
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.537
CYP 3A4 inhibitor : 0.178
CYP 3A4 substrate : 0.367
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MEDICINAL CHEMISTRY
QED : 0.7
SAscore : 4.749
Fsp : 0.867
MCE-18 : 53.571
NPscore : 2.589
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 : 0.007
H-HT : 0.433
DILI : 0.254
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.627
FDAMDD : 0.044
Skin Sensitization : 0.027
Carcinogencity : 0.088
Eye Corrosion : 0.011
Eye Irritation : 0.12
Respiratory Toxicity : 0.104
Bioconcentration Factor : 0.599
IGC50 : 2.251
LC50FM : 2.721
LC50DM : 4.145
NR-AR : 0.025
NR-AR-LBD: 0.004
NR-AhR : 0.062
NR-Aromatase : 0.014
NR-ER : 0.093
NR-ER-LBD : 0.431
NR-PPAR-gamma : 0.006
SR-ARE : 0.021
SR-ATAD5 : 0.008
SR-HSE : 0.02
SR-MMP : 0.099
SR-p53 : 0.012
Acute/Aquatic Toxicity Rule : 1
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 : 18.294
t1/2 : 0.558
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