Canonical Smiles : CC(=CCCC1C2C(CC3(C2(CCC4C3=CCC5C4(CCC(C5(C)C)O)C)C)C)OC1=O)C
Inchi Key : AYOVZEOJTGGNGA-OLODJNEFSA-N
IUPAC : (2S,4S,7R,8S,9S,12R,13R,16R,18R)-16-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-en-6-one
Pubchem ID : 101289844
Smiles : CC(C)=CCCC1C(=O)OC2CC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 454.34
Volume : 503.115
Density : 0.903
nHA : 3
nHD : 1
nRot : 3
nRing : 5
Max Ring : 20
nHet: 3
fChar : 0
nRig : 26
Flexibility : 0.115
Stereo Centers : 9
TPSA : 46.53
logS : -5.512
logP: 6.859
logD7.4 : 5.456
ABSORPTION
Caco-2 Permeability : -4.839
MDCK Permeability : 0.0000170837
Pgp-inhibitor : 0.559
Pgp-substrate : 0
HIA : 0.013
F20% : 0.21
F30% : 0.519
DISTRIBUTION
PPB : 0.982498
VD : 1.279
BBB Penetration : 0.939
Fu : 0.029669
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.209
CYP 2C19 inhibitor : 0.081
CYP 2C19 substrate : 0.943
CYP 2C9 inhibitor : 0.166
CYP 2C9 substrate : 0.536
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.309
CYP 3A4 inhibitor : 0.496
CYP 3A4 substrate : 0.614
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MEDICINAL CHEMISTRY
QED : 0.375
SAscore : 4.976
Fsp : 0.833
MCE-18 : 92.945
NPscore : 3.642
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.266
DILI : 0.024
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.553
FDAMDD : 0.799
Skin Sensitization : 0.029
Carcinogencity : 0.036
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.967
Bioconcentration Factor : 3.532
IGC50 : 5.207
LC50FM : 6.915
LC50DM : 6.766
NR-AR : 0.011
NR-AR-LBD: 0.026
NR-AhR : 0
NR-Aromatase : 0.535
NR-ER : 0.096
NR-ER-LBD : 0.857
NR-PPAR-gamma : 0.141
SR-ARE : 0.261
SR-ATAD5 : 0.008
SR-HSE : 0.185
SR-MMP : 0.94
SR-p53 : 0.187
Acute/Aquatic Toxicity Rule : 3
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 : 19.771
t1/2 : 0.006
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