Canonical Smiles : Cc1(Cccc2(C1Ccc3(C2Cc=C(Cc3O)C=O)C=O)C)C
Inchi Key : Udkrlajjsyryru-Vymyibdjsa-N
IUPAC : (4As,6As,7S,11Ar,11Bs)-7-Hydroxy-4,4,11B-Trimethyl-1,2,3,4A,5,6,7,8,11,11A-Decahydrocyclohepta[A]Naphthalene-6A,9-Dicarbaldehyde
Pubchem ID : 3050416
Smiles : CC1(C)CCCC2(C)C1CCC1(C=O)C(O)CC(C=O)=CCC21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 318.22
Volume : 347.268
Density : 0.916
nHA : 3
nHD : 1
nRot : 2
nRing : 3
Max Ring : 15
nHet: 3
fChar : 0
nRig : 19
Flexibility : 0.105
Stereo Centers : 5
TPSA : 54.37
logS : -4.317
logP: 2.819
logD7.4 : 3.32
ABSORPTION
Caco-2 Permeability : -4.769
MDCK Permeability : 0.0000215113
Pgp-inhibitor : 0.039
Pgp-substrate : 0
HIA : 0.039
F20% : 0.018
F30% : 0.039
DISTRIBUTION
PPB : 0.572363
VD : 1.381
BBB Penetration : 0.984
Fu : 0.334042
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.298
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.753
CYP 2C9 inhibitor : 0.044
CYP 2C9 substrate : 0.706
CYP 2D6 inhibitor : 0.141
CYP 2D6 substrate : 0.457
CYP 3A4 inhibitor : 0.747
CYP 3A4 substrate : 0.222
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MEDICINAL CHEMISTRY
QED : 0.79
SAscore : 4.703
Fsp : 0.8
MCE-18 : 59.889
NPscore : 3.275
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.364
DILI : 0.038
AMES Toxicity : 0.11
Rat Oral Acute Toxicity : 0.045
FDAMDD : 0.868
Skin Sensitization : 0.939
Carcinogencity : 0.093
Eye Corrosion : 0.482
Eye Irritation : 0.865
Respiratory Toxicity : 0.977
Bioconcentration Factor : 1.216
IGC50 : 4.415
LC50FM : 5.752
LC50DM : 5.71
NR-AR : 0.021
NR-AR-LBD: 0.042
NR-AhR : 0.001
NR-Aromatase : 0.563
NR-ER : 0.192
NR-ER-LBD : 0.473
NR-PPAR-gamma : 0.904
SR-ARE : 0.19
SR-ATAD5 : 0.021
SR-HSE : 0.347
SR-MMP : 0.93
SR-p53 : 0.886
Acute/Aquatic Toxicity Rule : 2
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 : 8.115
t1/2 : 0.153
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