Canonical Smiles : Cc1=C(Oc2C1C3(Ccc4C(C3C2)Cc=C5C4(Ccc(C5)O)C)C)Ccc(C)Coc
Inchi Key : Ovzldpohhrzndi-Uhfffaoysa-N
IUPAC : 6-(4-Methoxy-3-Methylbutyl)-7,9,13-Trimethyl-5-Oxapentacyclo[10.8.0.02,9.04,8.013,18]Icosa-6,18-Dien-16-Ol
Pubchem ID : 552194
Smiles : COCC(C)CCC1=C(C)C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC32C)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 428.33
Volume : 471.16
Density : 0.909
nHA : 3
nHD : 1
nRot : 5
nRing : 5
Max Ring : 20
nHet: 3
fChar : 0
nRig : 24
Flexibility : 0.208
Stereo Centers : 9
TPSA : 38.69
logS : -6.248
logP: 5.903
logD7.4 : 4.787
ABSORPTION
Caco-2 Permeability : -4.748
MDCK Permeability : 0.0000190986
Pgp-inhibitor : 0.986
Pgp-substrate : 0.007
HIA : 0.011
F20% : 0.003
F30% : 0.161
DISTRIBUTION
PPB : 0.969859
VD : 1.662
BBB Penetration : 0.715
Fu : 0.0205302
METABOLISM
CYP 1A2 inhibitor : 0.023
CYP 1A2 substrate : 0.43
CYP 2C19 inhibitor : 0.086
CYP 2C19 substrate : 0.897
CYP 2C9 inhibitor : 0.148
CYP 2C9 substrate : 0.082
CYP 2D6 inhibitor : 0.047
CYP 2D6 substrate : 0.523
CYP 3A4 inhibitor : 0.673
CYP 3A4 substrate : 0.745
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MEDICINAL CHEMISTRY
QED : 0.524
SAscore : 4.751
Fsp : 0.857
MCE-18 : 79.885
NPscore : 2.525
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 : 0.026
H-HT : 0.243
DILI : 0.141
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.271
FDAMDD : 0.845
Skin Sensitization : 0.299
Carcinogencity : 0.126
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.227
Bioconcentration Factor : 3.184
IGC50 : 4.68
LC50FM : 4.852
LC50DM : 5.96
NR-AR : 0.043
NR-AR-LBD: 0.009
NR-AhR : 0
NR-Aromatase : 0.362
NR-ER : 0.097
NR-ER-LBD : 0.88
NR-PPAR-gamma : 0.019
SR-ARE : 0.215
SR-ATAD5 : 0.006
SR-HSE : 0.063
SR-MMP : 0.905
SR-p53 : 0.147
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 : 15.923
t1/2 : 0.023
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