Canonical Smiles : CC1CCC(CC2=C1CCC2C)C(=C)C
Inchi Key : ADIDQIZBYUABQK-RWMBFGLXSA-N
IUPAC : (1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
Pubchem ID : 5317844
Smiles : C=C(C)C1CCC(C)C2=C(C1)C(C)CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 245.61
Density : 0.831
nHA : 0
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 0
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 3
TPSA : 0
logS : -5.38
logP: 5.022
logD7.4 : 4.469
ABSORPTION
Caco-2 Permeability : -4.536
MDCK Permeability : 0.0000175347
Pgp-inhibitor : 0.826
Pgp-substrate : 0
HIA : 0.003
F20% : 0.178
F30% : 0.012
DISTRIBUTION
PPB : 0.95716
VD : 3.563
BBB Penetration : 0.827
Fu : 0.0208915
METABOLISM
CYP 1A2 inhibitor : 0.38
CYP 1A2 substrate : 0.747
CYP 2C19 inhibitor : 0.136
CYP 2C19 substrate : 0.86
CYP 2C9 inhibitor : 0.213
CYP 2C9 substrate : 0.608
CYP 2D6 inhibitor : 0.058
CYP 2D6 substrate : 0.918
CYP 3A4 inhibitor : 0.454
CYP 3A4 substrate : 0.569
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MEDICINAL CHEMISTRY
QED : 0.542
SAscore : 4.144
Fsp : 0.733
MCE-18 : 31.385
NPscore : 2.152
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 : 0.017
H-HT : 0.114
DILI : 0.422
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.03
FDAMDD : 0.55
Skin Sensitization : 0.032
Carcinogencity : 0.861
Eye Corrosion : 0.004
Eye Irritation : 0.222
Respiratory Toxicity : 0.614
Bioconcentration Factor : 3.01
IGC50 : 4.018
LC50FM : 4.741
LC50DM : 5.454
NR-AR : 0.352
NR-AR-LBD: 0.005
NR-AhR : 0.004
NR-Aromatase : 0.01
NR-ER : 0.154
NR-ER-LBD : 0.754
NR-PPAR-gamma : 0.005
SR-ARE : 0.042
SR-ATAD5 : 0.006
SR-HSE : 0.201
SR-MMP : 0.162
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 : 9.952
t1/2 : 0.061
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