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Details of : Cannabichromene
Canonical Smiles : Cccccc1=Cc(=C2C=Cc(Oc2=C1)(C)Ccc=C(C)C)O
Inchi Key : Uvolytdxhdxwju-Uhfffaoysa-N
IUPAC : 2-Methyl-2-(4-Methylpent-3-Enyl)-7-Pentylchromen-5-Ol
Pubchem ID : 30219
Smiles : CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 314.22
Volume : 359.057
Density : 0.875
nHA : 2
nHD : 1
nRot : 7
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 12
Flexibility : 0.583
Stereo Centers : 1
TPSA : 29.46
logS : -6.274
logP: 7.246
logD7.4 : 5.34
ABSORPTION
Caco-2 Permeability : -4.823
MDCK Permeability : 0.0000167021
Pgp-inhibitor : 0.991
Pgp-substrate : 0.003
HIA : 0.004
F20% : 0.965
F30% : 0.447
DISTRIBUTION
PPB : 1.00066
VD : 6.774
BBB Penetration : 0.177
Fu : 0.0310706
METABOLISM
CYP 1A2 inhibitor : 0.942
CYP 1A2 substrate : 0.265
CYP 2C19 inhibitor : 0.88
CYP 2C19 substrate : 0.677
CYP 2C9 inhibitor : 0.633
CYP 2C9 substrate : 0.946
CYP 2D6 inhibitor : 0.96
CYP 2D6 substrate : 0.188
CYP 3A4 inhibitor : 0.914
CYP 3A4 substrate : 0.26
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MEDICINAL CHEMISTRY
QED : 0.491
SAscore : 3.327
Fsp : 0.524
MCE-18 : 42.875
NPscore : 2.912
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.47
H-HT : 0.872
DILI : 0.035
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.043
FDAMDD : 0.796
Skin Sensitization : 0.944
Carcinogencity : 0.215
Eye Corrosion : 0.005
Eye Irritation : 0.449
Respiratory Toxicity : 0.874
Bioconcentration Factor : 2.554
IGC50 : 4.843
LC50FM : 5.724
LC50DM : 6.012
NR-AR : 0.021
NR-AR-LBD: 0.027
NR-AhR : 0.476
NR-Aromatase : 0.757
NR-ER : 0.352
NR-ER-LBD : 0.7
NR-PPAR-gamma : 0.978
SR-ARE : 0.842
SR-ATAD5 : 0.04
SR-HSE : 0.8
SR-MMP : 0.953
SR-p53 : 0.813
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.109
t1/2 : 0.132
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