Canonical Smiles : Cc1(C2Ccc(=C)C1C2)C
Inchi Key : Wtarulddtdqwmu-Uhfffaoysa-N
IUPAC : 6,6-Dimethyl-2-Methylidenebicyclo[3.1.1]Heptane
Pubchem ID : 14896
Smiles : C=C1CCC2CC1C2(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.13
Volume : 161.767
Density : 0.842
nHA : 0
nHD : 0
nRot : 0
nRing : 3
Max Ring : 0
nHet: 0
fChar : 0
nRig : 9
Flexibility : 0
Stereo Centers : 2
TPSA : 0
logS : -4.389
logP: 3.625
logD7.4 : 3.668
ABSORPTION
Caco-2 Permeability : -4.46
MDCK Permeability : 0.0000204727
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.003
F20% : 0.041
F30% : 0.004
DISTRIBUTION
PPB : 0.643329
VD : 1.091
BBB Penetration : 0.986
Fu : 0.253582
METABOLISM
CYP 1A2 inhibitor : 0.296
CYP 1A2 substrate : 0.352
CYP 2C19 inhibitor : 0.163
CYP 2C19 substrate : 0.825
CYP 2C9 inhibitor : 0.321
CYP 2C9 substrate : 0.794
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.859
CYP 3A4 inhibitor : 0.026
CYP 3A4 substrate : 0.252
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MEDICINAL CHEMISTRY
QED : 0.449
SAscore : 4.385
Fsp : 0.8
MCE-18 : 32
NPscore : 2.973
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.109
DILI : 0.051
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.714
Skin Sensitization : 0.068
Carcinogencity : 0.042
Eye Corrosion : 0.838
Eye Irritation : 0.982
Respiratory Toxicity : 0.933
Bioconcentration Factor : 3.003
IGC50 : 4.675
LC50FM : 5.624
LC50DM : 5.587
NR-AR : 0.008
NR-AR-LBD: 0.003
NR-AhR : 0.006
NR-Aromatase : 0.005
NR-ER : 0.199
NR-ER-LBD : 0.548
NR-PPAR-gamma : 0.006
SR-ARE : 0.017
SR-ATAD5 : 0.003
SR-HSE : 0.017
SR-MMP : 0.02
SR-p53 : 0.003
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 : 10.097
t1/2 : 0.107
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