Canonical Smiles : Cc12C=Cc(=O)C=C1Ccc3C2C(Cc45C3Ccc4C(Oc5)(C)O)O
Inchi Key : Xvjvyyothoahcb-Rooatrlvsa-N
IUPAC : (1S,2S,5S,9R,11R,12S,13R)-6,11-Dihydroxy-6,13-Dimethyl-7-Oxapentacyclo[10.8.0.02,9.05,9.013,18]Icosa-14,17-Dien-16-One
Pubchem ID : 101306734
Smiles : CC1(O)OCC23CC(O)C4C(CC=C5CC(=O)C=CC54C)C2CCC13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 344.2
Volume : 356.241
Density : 0.966
nHA : 4
nHD : 2
nRot : 0
nRing : 5
Max Ring : 20
nHet: 4
fChar : 0
nRig : 25
Flexibility : 0
Stereo Centers : 8
TPSA : 66.76
logS : -4.15
logP: 2.338
logD7.4 : 2.41
ABSORPTION
Caco-2 Permeability : -4.74
MDCK Permeability : 0.0000530446
Pgp-inhibitor : 0.027
Pgp-substrate : 0.002
HIA : 0.07
F20% : 0.005
F30% : 0.01
DISTRIBUTION
PPB : 0.836162
VD : 1.307
BBB Penetration : 0.981
Fu : 0.12606
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.378
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.753
CYP 2C9 inhibitor : 0.028
CYP 2C9 substrate : 0.093
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.065
CYP 3A4 inhibitor : 0.78
CYP 3A4 substrate : 0.744
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MEDICINAL CHEMISTRY
QED : 0.663
SAscore : 5.482
Fsp : 0.762
MCE-18 : 116.459
NPscore : 3.12
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.339
DILI : 0.043
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.443
FDAMDD : 0.916
Skin Sensitization : 0.049
Carcinogencity : 0.919
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.973
Bioconcentration Factor : 0.425
IGC50 : 2.958
LC50FM : 3.814
LC50DM : 4.592
NR-AR : 0.03
NR-AR-LBD: 0.295
NR-AhR : 0.001
NR-Aromatase : 0.213
NR-ER : 0.088
NR-ER-LBD : 0.52
NR-PPAR-gamma : 0.034
SR-ARE : 0.797
SR-ATAD5 : 0.22
SR-HSE : 0.404
SR-MMP : 0.839
SR-p53 : 0.55
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.418
t1/2 : 0.226
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