Chemoinformaics analysis of 3-[(3E)-4,8-DIMETHYLNONA-3,7-DIENYL]FURAN


Molecular Weight 218.34 nRot 6
Heavy Atom Molecular Weight 196.164 nRig 22
Exact Molecular Weight 218.167 nRing 1
Solubility: LogS -4.05 nHRing 1
Solubility: LogP 4.143 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 1 APOL 40.5214
nHD 0 BPOL 23.8066
QED 0.712
Synth 3.368
Natural Product Likeliness 2.146
NR-PPAR-gamma 0.961
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.954
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.713
MDCK 0.0000176
BBB 0.018
PPB 0.961362
VDSS 0.689
FU 0.052123
CYP1A2-inh 0.823
CYP1A2-sub 0.862
CYP2c19-inh 0.856
CYP2c19-sub 0.102
CYP2c9-inh 0.875
CYP2c9-sub 0.904
CYP2d6-inh 0.405
CYP2d6-sub 0.573
CYP3a4-inh 0.375
CYP3a4-sub 0.551
CL 3.277
T12 0.527
hERG 0.01
Ames 0.569
ROA 0.341
SkinSen 0.327
Carcinogencity 0.391
EI 0.872
Respiratory 0.261
NR-Aromatase 0.98
Antiviral Yes
Prediction 0.845901