Canonical Smiles : CC1(CC2C=C(C34CC3(C2C1)C(=O)OC4O)C=O)C
Inchi Key : BIUVCPLWWOLECJ-LIHVSQBMSA-N
IUPAC : (1S,2S,6S,9R)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde
Pubchem ID : 330358
Smiles : CC1(C)CC2C=C(C=O)C34CC3(C(=O)OC4O)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 262.12
Volume : 261.022
Density : 1.004
nHA : 4
nHD : 1
nRot : 1
nRing : 4
Max Ring : 10
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 5
TPSA : 63.6
logS : -3.564
logP: 2.068
logD7.4 : 2.471
ABSORPTION
Caco-2 Permeability : -4.788
MDCK Permeability : 0.0000196634
Pgp-inhibitor : 0.011
Pgp-substrate : 0.002
HIA : 0.018
F20% : 0.002
F30% : 0.002
DISTRIBUTION
PPB : 0.681443
VD : 0.952
BBB Penetration : 0.904
Fu : 0.427555
METABOLISM
CYP 1A2 inhibitor : 0.023
CYP 1A2 substrate : 0.854
CYP 2C19 inhibitor : 0.221
CYP 2C19 substrate : 0.851
CYP 2C9 inhibitor : 0.047
CYP 2C9 substrate : 0.747
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.515
CYP 3A4 inhibitor : 0.323
CYP 3A4 substrate : 0.478
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MEDICINAL CHEMISTRY
QED : 0.573
SAscore : 5.1
Fsp : 0.733
MCE-18 : 70
NPscore : 2.767
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.182
DILI : 0.067
AMES Toxicity : 0.964
Rat Oral Acute Toxicity : 0.815
FDAMDD : 0.644
Skin Sensitization : 0.13
Carcinogencity : 0.947
Eye Corrosion : 0.003
Eye Irritation : 0.06
Respiratory Toxicity : 0.958
Bioconcentration Factor : 0.454
IGC50 : 3.439
LC50FM : 3.202
LC50DM : 5.009
NR-AR : 0.544
NR-AR-LBD: 0.751
NR-AhR : 0.037
NR-Aromatase : 0.827
NR-ER : 0.214
NR-ER-LBD : 0.252
NR-PPAR-gamma : 0.478
SR-ARE : 0.864
SR-ATAD5 : 0.893
SR-HSE : 0.499
SR-MMP : 0.878
SR-p53 : 0.945
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.467
t1/2 : 0.235
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