Canonical Smiles : CC1CCCC2(C13CC(CC2)C(O3)(C)C)C
Inchi Key : HVAVUZLEYSAYGE-KFUGQBAVSA-N
IUPAC : (2S,6R,9S)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane
Pubchem ID : 6427117
Smiles : CC1CCCC2(C)CCC3CC12OC3(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 251.117
Density : 0.885
nHA : 1
nHD : 0
nRot : 0
nRing : 3
Max Ring : 11
nHet: 1
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 4
TPSA : 9.23
logS : -4.551
logP: 4.577
logD7.4 : 4.121
ABSORPTION
Caco-2 Permeability : -4.607
MDCK Permeability : 0.0000179855
Pgp-inhibitor : 0.061
Pgp-substrate : 0
HIA : 0.005
F20% : 0.007
F30% : 0.397
DISTRIBUTION
PPB : 0.974173
VD : 1.938
BBB Penetration : 0.475
Fu : 0.027597
METABOLISM
CYP 1A2 inhibitor : 0.086
CYP 1A2 substrate : 0.669
CYP 2C19 inhibitor : 0.254
CYP 2C19 substrate : 0.947
CYP 2C9 inhibitor : 0.275
CYP 2C9 substrate : 0.475
CYP 2D6 inhibitor : 0.025
CYP 2D6 substrate : 0.824
CYP 3A4 inhibitor : 0.225
CYP 3A4 substrate : 0.473
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MEDICINAL CHEMISTRY
QED : 0.598
SAscore : 5.396
Fsp : 1
MCE-18 : 74.667
NPscore : 3.082
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 : 0.023
H-HT : 0.469
DILI : 0.037
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.365
Skin Sensitization : 0.13
Carcinogencity : 0.205
Eye Corrosion : 0.019
Eye Irritation : 0.552
Respiratory Toxicity : 0.949
Bioconcentration Factor : 3.013
IGC50 : 4.294
LC50FM : 4.457
LC50DM : 5.005
NR-AR : 0.01
NR-AR-LBD: 0.005
NR-AhR : 0.001
NR-Aromatase : 0.32
NR-ER : 0.255
NR-ER-LBD : 0.509
NR-PPAR-gamma : 0.013
SR-ARE : 0.028
SR-ATAD5 : 0.002
SR-HSE : 0.025
SR-MMP : 0.305
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 : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 10.598
t1/2 : 0.108
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