Chemoinformaics analysis of ALPHA-TERPINOLENE


Molecular Weight 136.238 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 136.125 nRing 1
Solubility: LogS -3.917 nHRing 0
Solubility: LogP 4.409 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 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 0 No. of Arom Bond 0
nHA 0 APOL 27.3687
nHD 0 BPOL 16.0513
QED 0.447
Synth 3.245
Natural Product Likeliness 2.581
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.159
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.428
MDCK 0.0000169
BBB 0.314
PPB 0.955448
VDSS 5.905
FU 0.0458649
CYP1A2-inh 0.925
CYP1A2-sub 0.263
CYP2c19-inh 0.361
CYP2c19-sub 0.602
CYP2c9-inh 0.345
CYP2c9-sub 0.867
CYP2d6-inh 0.021
CYP2d6-sub 0.254
CYP3a4-inh 0.04
CYP3a4-sub 0.208
CL 14.741
T12 0.416
hERG 0.02
Ames 0.004
ROA 0.009
SkinSen 0.597
Carcinogencity 0.874
EI 0.977
Respiratory 0.02
NR-Aromatase 0.006
Antiviral No
Prediction 0.938956