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Details of : 8β,13β-kaur-16-ene
Canonical Smiles : CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)C
Inchi Key : ONVABDHFQKWOSV-UHFFFAOYSA-N
IUPAC : 5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
Pubchem ID : 520687
Smiles : C=C1CC23CCC4C(C)(C)CCCC4(C)C2CCC1C3
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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 : 20
Flexibility : 0
Stereo Centers : 5
TPSA : 0
logS : -6.601
logP: 6.226
logD7.4 : 4.889
ABSORPTION
Caco-2 Permeability : -4.865
MDCK Permeability : 0.0000110007
Pgp-inhibitor : 0.032
Pgp-substrate : 0
HIA : 0.003
F20% : 0.291
F30% : 0.798
DISTRIBUTION
PPB : 0.947201
VD : 1.332
BBB Penetration : 0.785
Fu : 0.0300699
METABOLISM
CYP 1A2 inhibitor : 0.102
CYP 1A2 substrate : 0.412
CYP 2C19 inhibitor : 0.145
CYP 2C19 substrate : 0.936
CYP 2C9 inhibitor : 0.271
CYP 2C9 substrate : 0.6
CYP 2D6 inhibitor : 0.157
CYP 2D6 substrate : 0.894
CYP 3A4 inhibitor : 0.486
CYP 3A4 substrate : 0.236
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MEDICINAL CHEMISTRY
QED : 0.476
SAscore : 5.343
Fsp : 0.9
MCE-18 : 94.737
NPscore : 3.206
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 : 0.008
H-HT : 0.247
DILI : 0.038
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.062
FDAMDD : 0.769
Skin Sensitization : 0.033
Carcinogencity : 0.038
Eye Corrosion : 0.01
Eye Irritation : 0.739
Respiratory Toxicity : 0.916
Bioconcentration Factor : 3.142
IGC50 : 5.079
LC50FM : 6.309
LC50DM : 6.27
NR-AR : 0.024
NR-AR-LBD: 0.005
NR-AhR : 0.001
NR-Aromatase : 0.263
NR-ER : 0.11
NR-ER-LBD : 0.299
NR-PPAR-gamma : 0.013
SR-ARE : 0.047
SR-ATAD5 : 0.003
SR-HSE : 0.052
SR-MMP : 0.374
SR-p53 : 0.008
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 : 9.155
t1/2 : 0.034
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