Canonical Smiles : CC1CCCC2C1(C3C(C3(C)C)CC2)C
Inchi Key : MKGHZTWCWRGKCY-JBMNRGHBSA-N
IUPAC : (1aR,7R,7aS,7bS)-1,1,7,7a-tetramethyl-2,3,3a,4,5,6,7,7b-octahydro-1aH-cyclopropa[a]naphthalene
Pubchem ID : 6427543
Smiles : CC1CCCC2C1(C3C(C3(C)C)CC2)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 206.2
Volume : 242.327
Density : 0.851
nHA : 0
nHD : 0
nRot : 0
nRing : 3
Max Ring : 11
nHet: 0
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 5
TPSA : 0
logS : -5.92
logP: 4.874
logD7.4 : 4.301
ABSORPTION
Caco-2 Permeability : -4.663
MDCK Permeability : 0.0000155384
Pgp-inhibitor : 0.345
Pgp-substrate : 0
HIA : 0.003
F20% : 0.119
F30% : 0.87
DISTRIBUTION
PPB : 0.941912
VD : 2.031
BBB Penetration : 0.859
Fu : 0.0501376
METABOLISM
CYP 1A2 inhibitor : 0.269
CYP 1A2 substrate : 0.685
CYP 2C19 inhibitor : 0.292
CYP 2C19 substrate : 0.922
CYP 2C9 inhibitor : 0.353
CYP 2C9 substrate : 0.731
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.795
CYP 3A4 inhibitor : 0.167
CYP 3A4 substrate : 0.349
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MEDICINAL CHEMISTRY
QED : 0.547
SAscore : 4.13
Fsp : 1
MCE-18 : 51.933
NPscore : 2.548
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.169
DILI : 0.049
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.119
FDAMDD : 0.291
Skin Sensitization : 0.262
Carcinogencity : 0.011
Eye Corrosion : 0.805
Eye Irritation : 0.24
Respiratory Toxicity : 0.948
Bioconcentration Factor : 3.419
IGC50 : 5.118
LC50FM : 6.257
LC50DM : 6.724
NR-AR : 0.002
NR-AR-LBD: 0.002
NR-AhR : 0.002
NR-Aromatase : 0.015
NR-ER : 0.276
NR-ER-LBD : 0.608
NR-PPAR-gamma : 0.003
SR-ARE : 0.022
SR-ATAD5 : 0.002
SR-HSE : 0.068
SR-MMP : 0.596
SR-p53 : 0.001
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 : 16.784
t1/2 : 0.041
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