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Details of : Cannabichromenic-Acid
Canonical Smiles : CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1C(=O)O)O
Inchi Key : HRHJHXJQMNWQTF-UHFFFAOYSA-N
IUPAC : 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-6-carboxylic acid
Pubchem ID : 3084339
Smiles : CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1C(=O)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 358.21
Volume : 391.297
Density : 0.915
nHA : 4
nHD : 2
nRot : 7
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 14
Flexibility : 0.5
Stereo Centers : 1
TPSA : 66.76
logS : -3.487
logP: 6.774
logD7.4 : 4.534
ABSORPTION
Caco-2 Permeability : -4.775
MDCK Permeability : 0.000026474
Pgp-inhibitor : 0.019
Pgp-substrate : 0.004
HIA : 0.013
F20% : 0.184
F30% : 0.011
DISTRIBUTION
PPB : 0.977431
VD : 1.776
BBB Penetration : 0.078
Fu : 0.0445035
METABOLISM
CYP 1A2 inhibitor : 0.388
CYP 1A2 substrate : 0.254
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.296
CYP 2C9 inhibitor : 0.268
CYP 2C9 substrate : 0.284
CYP 2D6 inhibitor : 0.373
CYP 2D6 substrate : 0.122
CYP 3A4 inhibitor : 0.096
CYP 3A4 substrate : 0.038
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MEDICINAL CHEMISTRY
QED : 0.568
SAscore : 4.158
Fsp : 0.5
MCE-18 : 49.939
NPscore : 1.714
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.068
H-HT : 0.906
DILI : 0.693
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.064
FDAMDD : 0.143
Skin Sensitization : 0.662
Carcinogencity : 0.35
Eye Corrosion : 0.003
Eye Irritation : 0.042
Respiratory Toxicity : 0.747
Bioconcentration Factor : 0.304
IGC50 : 2.898
LC50FM : 4.033
LC50DM : 4.758
NR-AR : 0.502
NR-AR-LBD: 0.051
NR-AhR : 0.869
NR-Aromatase : 0.04
NR-ER : 0.128
NR-ER-LBD : 0.145
NR-PPAR-gamma : 0.978
SR-ARE : 0.822
SR-ATAD5 : 0.039
SR-HSE : 0.884
SR-MMP : 0.93
SR-p53 : 0.912
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.05
t1/2 : 0.357
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