Chemoinformaics analysis of (E)-2,5,5-Trimethylhepta-3,6-dien-2-ol


Molecular Weight 154.253 nRot 3
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 154.136 nRing 0
Solubility: LogS -2.344 nHRing 0
Solubility: LogP 2.563 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 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 1 No. of Arom Bond 0
nHA 1 APOL 29.5043
nHD 1 BPOL 18.0577
QED 0.532
Synth 3.974
Natural Product Likeliness 3.113
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.044
Pgp-sub 0
HIA 0.01
CACO-2 -4.497
MDCK 0.0000244
BBB 0.967
PPB 0.67969
VDSS 1.313
FU 0.477297
CYP1A2-inh 0.038
CYP1A2-sub 0.378
CYP2c19-inh 0.049
CYP2c19-sub 0.877
CYP2c9-inh 0.03
CYP2c9-sub 0.099
CYP2d6-inh 0.01
CYP2d6-sub 0.279
CYP3a4-inh 0.223
CYP3a4-sub 0.429
CL 5.314
T12 0.52
hERG 0.012
Ames 0.016
ROA 0.022
SkinSen 0.68
Carcinogencity 0.602
EI 0.737
Respiratory 0.69
NR-Aromatase 0.009
Antiviral No
Prediction 0.93798