Canonical Smiles : CC1=CCCC(=C)C2CC(C2CC1)(C)C
Inchi Key : NPNUFJAVOOONJE-GFUGXAQUSA-N
IUPAC : (1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
Pubchem ID : 5281515
Smiles : C=C1CCC=C(C)CCC2C1CC2(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 245.61
Density : 0.831
nHA : 0
nHD : 0
nRot : 0
nRing : 2
Max Ring : 11
nHet: 0
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 2
TPSA : 0
logS : -6.163
logP: 5.906
logD7.4 : 4.682
ABSORPTION
Caco-2 Permeability : -4.517
MDCK Permeability : 0.0000147137
Pgp-inhibitor : 0.423
Pgp-substrate : 0
HIA : 0.003
F20% : 0.885
F30% : 0.156
DISTRIBUTION
PPB : 0.952889
VD : 4.138
BBB Penetration : 0.832
Fu : 0.0335726
METABOLISM
CYP 1A2 inhibitor : 0.372
CYP 1A2 substrate : 0.515
CYP 2C19 inhibitor : 0.371
CYP 2C19 substrate : 0.858
CYP 2C9 inhibitor : 0.332
CYP 2C9 substrate : 0.891
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.863
CYP 3A4 inhibitor : 0.133
CYP 3A4 substrate : 0.244
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MEDICINAL CHEMISTRY
QED : 0.501
SAscore : 4.172
Fsp : 0.733
MCE-18 : 34
NPscore : 3.432
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 : 0.019
H-HT : 0.26
DILI : 0.13
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.049
FDAMDD : 0.634
Skin Sensitization : 0.203
Carcinogencity : 0.357
Eye Corrosion : 0.031
Eye Irritation : 0.769
Respiratory Toxicity : 0.059
Bioconcentration Factor : 3.129
IGC50 : 4.024
LC50FM : 4.957
LC50DM : 6.196
NR-AR : 0.027
NR-AR-LBD: 0.004
NR-AhR : 0.004
NR-Aromatase : 0.011
NR-ER : 0.101
NR-ER-LBD : 0.347
NR-PPAR-gamma : 0.004
SR-ARE : 0.041
SR-ATAD5 : 0.004
SR-HSE : 0.187
SR-MMP : 0.233
SR-p53 : 0.005
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 : 9.943
t1/2 : 0.048
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