Canonical Smiles : CC1(CCCC2(C1CCC34C2CCC(C3)(C=C4)C)C)C
Inchi Key : GXMKKDDGINQVBE-YKUBFXNGSA-N
IUPAC : (1R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene
Pubchem ID : 59284349
Smiles : CC12C=CC3(CCC4C(C)(C)CCCC4(C)C3CC1)C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 272.25
Volume : 317.614
Density : 0.857
nHA : 0
nHD : 0
nRot : 0
nRing : 4
Max Ring : 15
nHet: 0
fChar : 0
nRig : 19
Flexibility : 0
Stereo Centers : 5
TPSA : 0
logS : -6.421
logP: 6.117
logD7.4 : 4.946
ABSORPTION
Caco-2 Permeability : -4.926
MDCK Permeability : 0.00000902488
Pgp-inhibitor : 0.006
Pgp-substrate : 0
HIA : 0.008
F20% : 0.07
F30% : 0.923
DISTRIBUTION
PPB : 0.982134
VD : 1.417
BBB Penetration : 0.164
Fu : 0.0299844
METABOLISM
CYP 1A2 inhibitor : 0.043
CYP 1A2 substrate : 0.649
CYP 2C19 inhibitor : 0.16
CYP 2C19 substrate : 0.935
CYP 2C9 inhibitor : 0.168
CYP 2C9 substrate : 0.571
CYP 2D6 inhibitor : 0.552
CYP 2D6 substrate : 0.534
CYP 3A4 inhibitor : 0.751
CYP 3A4 substrate : 0.249
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MEDICINAL CHEMISTRY
QED : 0.476
SAscore : 5.593
Fsp : 0.9
MCE-18 : 97.158
NPscore : 2.983
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 : 0.214
DILI : 0.015
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.085
FDAMDD : 0.607
Skin Sensitization : 0.052
Carcinogencity : 0.029
Eye Corrosion : 0.025
Eye Irritation : 0.836
Respiratory Toxicity : 0.837
Bioconcentration Factor : 3.373
IGC50 : 5
LC50FM : 5.875
LC50DM : 6.202
NR-AR : 0.008
NR-AR-LBD: 0.005
NR-AhR : 0
NR-Aromatase : 0.834
NR-ER : 0.261
NR-ER-LBD : 0.316
NR-PPAR-gamma : 0.012
SR-ARE : 0.165
SR-ATAD5 : 0.006
SR-HSE : 0.029
SR-MMP : 0.885
SR-p53 : 0.017
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 : 3.769
t1/2 : 0.05
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