Chemoinformaics analysis of (3E)-2-methyl-6-methylideneocta-3,7-dien-2-ol


Molecular Weight 152.237 nRot 4
Heavy Atom Molecular Weight 136.109 nRig 18
Exact Molecular Weight 152.12 nRing 0
Solubility: LogS -3.593 nHRing 0
Solubility: LogP 2.075 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 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 16 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 28.1707
nHD 1 BPOL 16.0513
QED 0.572
Synth 2.675
Natural Product Likeliness 1.525
NR-PPAR-gamma 0.871
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.841
HIA 0.018
CACO-2 -5.112
MDCK 0.00000705
BBB 0.007
PPB 0.934889
VDSS 0.599
FU 0.0663039
CYP1A2-inh 0.964
CYP1A2-sub 0.757
CYP2c19-inh 0.11
CYP2c19-sub 0.047
CYP2c9-inh 0.628
CYP2c9-sub 0.847
CYP2d6-inh 0.712
CYP2d6-sub 0.295
CYP3a4-inh 0.526
CYP3a4-sub 0.072
CL 7.372
T12 0.905
hERG 0.085
Ames 0.206
ROA 0.218
SkinSen 0.936
Carcinogencity 0.041
EI 0.94
Respiratory 0.159
NR-Aromatase 0.653
Antiviral No
Prediction 0.946989