Chemoinformaics analysis of 3, 7-octadiene-2,6-diol-2,6-dimethyl


Molecular Weight 170.252 nRot 4
Heavy Atom Molecular Weight 152.108 nRig 2
Exact Molecular Weight 170.131 nRing 0
Solubility: LogS -0.593 nHRing 0
Solubility: LogP 1.413 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 30.3063
nHD 2 BPOL 18.0577
QED 0.63
Synth 3.882
Natural Product Likeliness 2.811
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.282
MDCK 0.0000259
BBB 0.984
PPB 0.470745
VDSS 1.008
FU 0.486334
CYP1A2-inh 0.016
CYP1A2-sub 0.26
CYP2c19-inh 0.042
CYP2c19-sub 0.775
CYP2c9-inh 0.013
CYP2c9-sub 0.715
CYP2d6-inh 0.013
CYP2d6-sub 0.157
CYP3a4-inh 0.184
CYP3a4-sub 0.27
CL 5.805
T12 0.626
hERG 0.007
Ames 0.006
ROA 0.009
SkinSen 0.502
Carcinogencity 0.164
EI 0.995
Respiratory 0.011
NR-Aromatase 0.017
Antiviral No
Prediction 0.939017