Chemoinformaics analysis of TRANS-BETA-TERPINEOL


Molecular Weight 154.253 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 154.136 nRing 1
Solubility: LogS -2.033 nHRing 0
Solubility: LogP 2.289 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
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 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
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 0.575
Synth 2.929
Natural Product Likeliness 2.266
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.386
MDCK 0.0000195
BBB 0.98
PPB 0.460706
VDSS 1.047
FU 0.5618
CYP1A2-inh 0.068
CYP1A2-sub 0.824
CYP2c19-inh 0.058
CYP2c19-sub 0.834
CYP2c9-inh 0.036
CYP2c9-sub 0.835
CYP2d6-inh 0.03
CYP2d6-sub 0.827
CYP3a4-inh 0.008
CYP3a4-sub 0.245
CL 10.579
T12 0.391
hERG 0.026
Ames 0.008
ROA 0.03
SkinSen 0.275
Carcinogencity 0.446
EI 0.986
Respiratory 0.232
NR-Aromatase 0.009
Antiviral No
Prediction 0.931017