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Details of : Aristola-1,9-Diene
Canonical Smiles : CC1CCCC2=CCC3C(C12C)C3(C)C
Inchi Key : FOBXOZMHEKILEY-UHFFFAOYSA-N
IUPAC : 1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
Pubchem ID : 530421
Smiles : CC1CCCC2=CCC3C(C3(C)C)C21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 239.69
Density : 0.852
nHA : 0
nHD : 0
nRot : 0
nRing : 3
Max Ring : 11
nHet: 0
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 4
TPSA : 0
logS : -5.574
logP: 4.855
logD7.4 : 4.273
ABSORPTION
Caco-2 Permeability : -4.492
MDCK Permeability : 0.0000125932
Pgp-inhibitor : 0.081
Pgp-substrate : 0
HIA : 0.003
F20% : 0.064
F30% : 0.184
DISTRIBUTION
PPB : 0.942758
VD : 2.784
BBB Penetration : 0.743
Fu : 0.0503058
METABOLISM
CYP 1A2 inhibitor : 0.291
CYP 1A2 substrate : 0.594
CYP 2C19 inhibitor : 0.439
CYP 2C19 substrate : 0.921
CYP 2C9 inhibitor : 0.393
CYP 2C9 substrate : 0.759
CYP 2D6 inhibitor : 0.06
CYP 2D6 substrate : 0.75
CYP 3A4 inhibitor : 0.318
CYP 3A4 substrate : 0.339
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MEDICINAL CHEMISTRY
QED : 0.513
SAscore : 4.217
Fsp : 0.867
MCE-18 : 50.214
NPscore : 3.004
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.157
DILI : 0.033
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.093
FDAMDD : 0.514
Skin Sensitization : 0.051
Carcinogencity : 0.119
Eye Corrosion : 0.061
Eye Irritation : 0.364
Respiratory Toxicity : 0.916
Bioconcentration Factor : 3.182
IGC50 : 4.534
LC50FM : 5.471
LC50DM : 6.083
NR-AR : 0.003
NR-AR-LBD: 0.002
NR-AhR : 0.002
NR-Aromatase : 0.096
NR-ER : 0.138
NR-ER-LBD : 0.637
NR-PPAR-gamma : 0.004
SR-ARE : 0.049
SR-ATAD5 : 0.003
SR-HSE : 0.063
SR-MMP : 0.749
SR-p53 : 0.003
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 : 14.487
t1/2 : 0.042
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