Canonical Smiles : CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC1(CCC(C)COC)OC
Inchi Key : WUCBRVNGCYTJRL-UHFFFAOYSA-N
IUPAC : 6-methoxy-6-(4-methoxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
Pubchem ID : 552192
Smiles : COCC(C)CCC1(OC)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2C1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 460.36
Volume : 499.882
Density : 0.921
nHA : 4
nHD : 1
nRot : 6
nRing : 5
Max Ring : 20
nHet: 4
fChar : 0
nRig : 24
Flexibility : 0.25
Stereo Centers : 11
TPSA : 47.92
logS : -5.52
logP: 5.397
logD7.4 : 4.618
ABSORPTION
Caco-2 Permeability : -4.755
MDCK Permeability : 0.0000418148
Pgp-inhibitor : 0.919
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.006
F30% : 0.493
DISTRIBUTION
PPB : 0.971773
VD : 1.875
BBB Penetration : 0.422
Fu : 0.0172514
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.597
CYP 2C19 inhibitor : 0.037
CYP 2C19 substrate : 0.954
CYP 2C9 inhibitor : 0.115
CYP 2C9 substrate : 0.06
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.734
CYP 3A4 inhibitor : 0.215
CYP 3A4 substrate : 0.613
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MEDICINAL CHEMISTRY
QED : 0.496
SAscore : 4.958
Fsp : 0.931
MCE-18 : 86.036
NPscore : 3.021
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 : 0.216
DILI : 0.051
AMES Toxicity : 0.042
Rat Oral Acute Toxicity : 0.763
FDAMDD : 0.542
Skin Sensitization : 0.197
Carcinogencity : 0.117
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.258
Bioconcentration Factor : 3.374
IGC50 : 4.591
LC50FM : 4.644
LC50DM : 5.927
NR-AR : 0.001
NR-AR-LBD: 0.011
NR-AhR : 0
NR-Aromatase : 0.582
NR-ER : 0.176
NR-ER-LBD : 0.922
NR-PPAR-gamma : 0.005
SR-ARE : 0.167
SR-ATAD5 : 0.01
SR-HSE : 0.035
SR-MMP : 0.957
SR-p53 : 0.455
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 17.987
t1/2 : 0.025
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