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Details of : Dihydrocuminaldehyde
Canonical Smiles : O=CC1CC=C(C(C)C)C=C1
Inchi Key : ICPPQHGDFAOINA-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : CC(C)=C1C=CC(C=O)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.1
Volume : 173.841
Density : 0.863
nHA : 1
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.125
Stereo Centers : 1
TPSA : 17.07
logS : -1.867
logP: 1.707
logD7.4 : 1.085
ABSORPTION
Caco-2 Permeability : -4.51
MDCK Permeability : 0.0000235323
Pgp-inhibitor : 0.002
Pgp-substrate : 0.006
HIA : 0.01
F20% : 0.004
F30% : 0.001
DISTRIBUTION
PPB : 0.521342
VD : 2.73
BBB Penetration : 0.922
Fu : 0.567055
METABOLISM
CYP 1A2 inhibitor : 0.094
CYP 1A2 substrate : 0.22
CYP 2C19 inhibitor : 0.039
CYP 2C19 substrate : 0.809
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.124
CYP 2D6 inhibitor : 0.058
CYP 2D6 substrate : 0.469
CYP 3A4 inhibitor : 0.109
CYP 3A4 substrate : 0.545
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MEDICINAL CHEMISTRY
QED : 0.525
SAscore : 4.225
Fsp : 0.5
MCE-18 : 14.4
NPscore : 1.94
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.32
DILI : 0.04
AMES Toxicity : 0.146
Rat Oral Acute Toxicity : 0.086
FDAMDD : 0.912
Skin Sensitization : 0.963
Carcinogencity : 0.84
Eye Corrosion : 0.667
Eye Irritation : 0.925
Respiratory Toxicity : 0.814
Bioconcentration Factor : 0.603
IGC50 : 3.701
LC50FM : 4.61
LC50DM : 3.899
NR-AR : 0.043
NR-AR-LBD: 0.148
NR-AhR : 0.009
NR-Aromatase : 0.294
NR-ER : 0.14
NR-ER-LBD : 0.236
NR-PPAR-gamma : 0.874
SR-ARE : 0.154
SR-ATAD5 : 0.012
SR-HSE : 0.54
SR-MMP : 0.181
SR-p53 : 0.748
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.187
t1/2 : 0.843
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