Chemoinformaics analysis of Carvacrol methyl ether


Molecular Weight 164.248 nRot 2
Heavy Atom Molecular Weight 148.12 nRig 6
Exact Molecular Weight 164.12 nRing 1
Solubility: LogS -4.249 nHRing 0
Solubility: LogP 3.979 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
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 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 29.8407
nHD 0 BPOL 17.7873
QED 0.652
Synth 1.546
Natural Product Likeliness -0.339
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.042
Pgp-sub 0.066
HIA 0.006
CACO-2 -4.462
MDCK 0.0000209
BBB 0.823
PPB 0.950995
VDSS 2.77
FU 0.0540872
CYP1A2-inh 0.95
CYP1A2-sub 0.958
CYP2c19-inh 0.804
CYP2c19-sub 0.91
CYP2c9-inh 0.513
CYP2c9-sub 0.8
CYP2d6-inh 0.601
CYP2d6-sub 0.91
CYP3a4-inh 0.252
CYP3a4-sub 0.603
CL 8.666
T12 0.343
hERG 0.026
Ames 0.029
ROA 0.049
SkinSen 0.133
Carcinogencity 0.358
EI 0.989
Respiratory 0.03
NR-Aromatase 0.005
Antiviral No
Prediction 0.787482