Canonical Smiles : CC1(CCC2(C(C1)CCC34C2CCCC3(C4)C)C)C=C
Inchi Key : BQPZRCWCEAVBRV-XSEPRYCASA-N
IUPAC : (1S,4S,6S,9S,10R,14S)-6-ethenyl-6,9,14-trimethyltetracyclo[8.5.0.01,14.04,9]pentadecane
Pubchem ID : 101286199
Smiles : C=CC1(C)CCC2(C)C(CCC34CC3(C)CCCC24)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 272.25
Volume : 317.614
Density : 0.857
nHA : 0
nHD : 0
nRot : 1
nRing : 4
Max Ring : 15
nHet: 0
fChar : 0
nRig : 19
Flexibility : 0.053
Stereo Centers : 6
TPSA : 0
logS : -6.354
logP: 6.001
logD7.4 : 4.779
ABSORPTION
Caco-2 Permeability : -4.844
MDCK Permeability : 0.00000933948
Pgp-inhibitor : 0.032
Pgp-substrate : 0
HIA : 0.006
F20% : 0.007
F30% : 0.571
DISTRIBUTION
PPB : 0.988564
VD : 1.414
BBB Penetration : 0.149
Fu : 0.0312328
METABOLISM
CYP 1A2 inhibitor : 0.051
CYP 1A2 substrate : 0.645
CYP 2C19 inhibitor : 0.085
CYP 2C19 substrate : 0.949
CYP 2C9 inhibitor : 0.13
CYP 2C9 substrate : 0.52
CYP 2D6 inhibitor : 0.638
CYP 2D6 substrate : 0.577
CYP 3A4 inhibitor : 0.825
CYP 3A4 substrate : 0.4
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MEDICINAL CHEMISTRY
QED : 0.515
SAscore : 5.24
Fsp : 0.9
MCE-18 : 98.526
NPscore : 3.525
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 : 0.021
H-HT : 0.199
DILI : 0.023
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.043
FDAMDD : 0.492
Skin Sensitization : 0.724
Carcinogencity : 0.047
Eye Corrosion : 0.034
Eye Irritation : 0.756
Respiratory Toxicity : 0.891
Bioconcentration Factor : 3.194
IGC50 : 4.892
LC50FM : 5.45
LC50DM : 5.999
NR-AR : 0.011
NR-AR-LBD: 0.032
NR-AhR : 0
NR-Aromatase : 0.65
NR-ER : 0.251
NR-ER-LBD : 0.273
NR-PPAR-gamma : 0.042
SR-ARE : 0.075
SR-ATAD5 : 0.009
SR-HSE : 0.063
SR-MMP : 0.59
SR-p53 : 0.004
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 : 1
EXCRETION
CL : 6.694
t1/2 : 0.052
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