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Details of : 7-Isopropyl-1,4-dimethyl-azulen-2-ol
Canonical Smiles : CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C)O
Inchi Key : RIWNMJBJRPCUBX-UHFFFAOYSA-N
IUPAC : 3,8-dimethyl-5-propan-2-ylnaphthalen-2-ol
Pubchem ID : 608115
Smiles : Cc1cc2c(C(C)C)ccc(C)c2cc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 214.14
Volume : 246.491
Density : 0.869
nHA : 1
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 0
TPSA : 20.23
logS : -5.019
logP: 4.704
logD7.4 : 4.158
ABSORPTION
Caco-2 Permeability : -4.743
MDCK Permeability : 0.0000188261
Pgp-inhibitor : 0.354
Pgp-substrate : 0.037
HIA : 0.015
F20% : 0.992
F30% : 0.997
DISTRIBUTION
PPB : 0.974936
VD : 1.331
BBB Penetration : 0.741
Fu : 0.0152044
METABOLISM
CYP 1A2 inhibitor : 0.941
CYP 1A2 substrate : 0.954
CYP 2C19 inhibitor : 0.765
CYP 2C19 substrate : 0.682
CYP 2C9 inhibitor : 0.598
CYP 2C9 substrate : 0.895
CYP 2D6 inhibitor : 0.915
CYP 2D6 substrate : 0.927
CYP 3A4 inhibitor : 0.478
CYP 3A4 substrate : 0.456
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MEDICINAL CHEMISTRY
QED : 0.751
SAscore : 2.197
Fsp : 0.333
MCE-18 : 13
NPscore : 0.869
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.056
DILI : 0.599
AMES Toxicity : 0.632
Rat Oral Acute Toxicity : 0.249
FDAMDD : 0.946
Skin Sensitization : 0.764
Carcinogencity : 0.668
Eye Corrosion : 0.091
Eye Irritation : 0.986
Respiratory Toxicity : 0.846
Bioconcentration Factor : 2.359
IGC50 : 4.827
LC50FM : 4.953
LC50DM : 5.634
NR-AR : 0.052
NR-AR-LBD: 0.004
NR-AhR : 0.766
NR-Aromatase : 0.031
NR-ER : 0.534
NR-ER-LBD : 0.806
NR-PPAR-gamma : 0.005
SR-ARE : 0.68
SR-ATAD5 : 0.011
SR-HSE : 0.814
SR-MMP : 0.951
SR-p53 : 0.622
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.893
t1/2 : 0.222
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