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Details of : (+)-6-Iso-Propenyl-4,8-Alpha-Dimethyl-4-Alpha-(R)-5,6-(R)-7,8,8-Alpha(R)-Hexahydro-2-(1h) Napthalenone
Canonical Smiles : CC1=C2CC(CCC2(CC(C1)O)C)C(=C)C
Inchi Key : NFZWWJWNBXICBW-UHFFFAOYSA-N
IUPAC : 4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-ol
Pubchem ID : 594234
Smiles : CC1=C2CC(CCC2(CC(C1)O)C)C(=C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 254.401
Density : 0.865
nHA : 1
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 3
TPSA : 20.23
logS : -4.137
logP: 3.971
logD7.4 : 3.382
ABSORPTION
Caco-2 Permeability : -4.524
MDCK Permeability : 0.0000179148
Pgp-inhibitor : 0.16
Pgp-substrate : 0.003
HIA : 0.005
F20% : 0.598
F30% : 0.014
DISTRIBUTION
PPB : 0.834727
VD : 1.833
BBB Penetration : 0.973
Fu : 0.116613
METABOLISM
CYP 1A2 inhibitor : 0.047
CYP 1A2 substrate : 0.559
CYP 2C19 inhibitor : 0.088
CYP 2C19 substrate : 0.922
CYP 2C9 inhibitor : 0.038
CYP 2C9 substrate : 0.188
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.501
CYP 3A4 inhibitor : 0.194
CYP 3A4 substrate : 0.453
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MEDICINAL CHEMISTRY
QED : 0.666
SAscore : 4.222
Fsp : 0.733
MCE-18 : 36.615
NPscore : 2.949
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.362
DILI : 0.021
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.021
FDAMDD : 0.223
Skin Sensitization : 0.055
Carcinogencity : 0.688
Eye Corrosion : 0.066
Eye Irritation : 0.523
Respiratory Toxicity : 0.786
Bioconcentration Factor : 1.237
IGC50 : 2.23
LC50FM : 2.559
LC50DM : 4.927
NR-AR : 0.248
NR-AR-LBD: 0.003
NR-AhR : 0.004
NR-Aromatase : 0.046
NR-ER : 0.169
NR-ER-LBD : 0.466
NR-PPAR-gamma : 0.148
SR-ARE : 0.044
SR-ATAD5 : 0.006
SR-HSE : 0.02
SR-MMP : 0.319
SR-p53 : 0.02
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 15.464
t1/2 : 0.121
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