Canonical Smiles : Cc1=C2C(C(C3(Ccc(C(=C)C3Cc(C2(C)C)Cc1Oc(=O)C)Oc(=O)C)C)Oc(=O)C)Oc(=O)C
Inchi Key : Skjsivqepkbftj-Huwilpjbsa-N
IUPAC : [(1R,3R,5S,8R,9R,10R,13S)-9,10,13-Triacetyloxy-8,12,15,15-Tetramethyl-4-Methylidene-5-Tricyclo[9.3.1.03,8]Pentadec-11-Enyl] Acetate
Pubchem ID : 167825
Smiles : C=C1C(OC(C)=O)CCC2(C)C1CC1CC(OC(C)=O)C(C)=C(C(OC(C)=O)C2OC(C)=O)C1(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 504.27
Volume : 521.678
Density : 0.967
nHA : 8
nHD : 0
nRot : 8
nRing : 3
Max Ring : 14
nHet: 8
fChar : 0
nRig : 22
Flexibility : 0.364
Stereo Centers : 7
TPSA : 105.2
logS : -4.226
logP: 3.255
logD7.4 : 2.506
ABSORPTION
Caco-2 Permeability : -4.954
MDCK Permeability : 0.0000909203
Pgp-inhibitor : 0.997
Pgp-substrate : 0.958
HIA : 0.792
F20% : 0.006
F30% : 0.711
DISTRIBUTION
PPB : 0.796504
VD : 1.843
BBB Penetration : 0.688
Fu : 0.168596
METABOLISM
CYP 1A2 inhibitor : 0.019
CYP 1A2 substrate : 0.038
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.318
CYP 2C9 inhibitor : 0.142
CYP 2C9 substrate : 0.099
CYP 2D6 inhibitor : 0.06
CYP 2D6 substrate : 0.141
CYP 3A4 inhibitor : 0.332
CYP 3A4 substrate : 0.463
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MEDICINAL CHEMISTRY
QED : 0.314
SAscore : 5.47
Fsp : 0.714
MCE-18 : 70
NPscore : 2.643
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.892
DILI : 0.885
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.114
FDAMDD : 0.787
Skin Sensitization : 0.018
Carcinogencity : 0.049
Eye Corrosion : 0.003
Eye Irritation : 0.025
Respiratory Toxicity : 0.84
Bioconcentration Factor : 2.52
IGC50 : 5.049
LC50FM : 7.323
LC50DM : 6.753
NR-AR : 0.015
NR-AR-LBD: 0.29
NR-AhR : 0.013
NR-Aromatase : 0.014
NR-ER : 0.038
NR-ER-LBD : 0.786
NR-PPAR-gamma : 0.705
SR-ARE : 0.08
SR-ATAD5 : 0.235
SR-HSE : 0.861
SR-MMP : 0.928
SR-p53 : 0.943
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.293
t1/2 : 0.012
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