Canonical Smiles : CC(C)C1CCC(=C)C2(C1)CCCC2(C)O
Inchi Key : AEUBOEQPIBOTGP-ILXRZTDVSA-N
IUPAC : (4S,5S,7R)-4-methyl-10-methylidene-7-propan-2-ylspiro[4.5]decan-4-ol
Pubchem ID : 11053257
Smiles : C=C1CCC(C(C)C)CC12CCCC2(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 257.037
Density : 0.864
nHA : 1
nHD : 1
nRot : 1
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 3
TPSA : 20.23
logS : -3.666
logP: 3.691
logD7.4 : 3.423
ABSORPTION
Caco-2 Permeability : -4.405
MDCK Permeability : 0.0000158788
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.004
F20% : 0.069
F30% : 0.034
DISTRIBUTION
PPB : 0.877504
VD : 1.005
BBB Penetration : 0.532
Fu : 0.101105
METABOLISM
CYP 1A2 inhibitor : 0.074
CYP 1A2 substrate : 0.695
CYP 2C19 inhibitor : 0.169
CYP 2C19 substrate : 0.946
CYP 2C9 inhibitor : 0.244
CYP 2C9 substrate : 0.596
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.311
CYP 3A4 inhibitor : 0.468
CYP 3A4 substrate : 0.795
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MEDICINAL CHEMISTRY
QED : 0.667
SAscore : 4.677
Fsp : 0.867
MCE-18 : 54.643
NPscore : 2.572
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.359
DILI : 0.036
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.041
FDAMDD : 0.07
Skin Sensitization : 0.053
Carcinogencity : 0.166
Eye Corrosion : 0.057
Eye Irritation : 0.578
Respiratory Toxicity : 0.924
Bioconcentration Factor : 1.869
IGC50 : 3.035
LC50FM : 3.209
LC50DM : 3.936
NR-AR : 0.101
NR-AR-LBD: 0.006
NR-AhR : 0.006
NR-Aromatase : 0.429
NR-ER : 0.162
NR-ER-LBD : 0.043
NR-PPAR-gamma : 0.008
SR-ARE : 0.041
SR-ATAD5 : 0.005
SR-HSE : 0.069
SR-MMP : 0.318
SR-p53 : 0.053
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 10.603
t1/2 : 0.109
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