Chemoinformaics analysis of 2-PROP-1-ENYL-P-CYMENE


Molecular Weight 174.287 nRot 2
Heavy Atom Molecular Weight 156.143 nRig 7
Exact Molecular Weight 174.141 nRing 1
Solubility: LogS -4.846 nHRing 0
Solubility: LogP 4.791 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 0 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 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 33.7123
nHD 0 BPOL 18.0577
QED 0.631
Synth 2.194
Natural Product Likeliness -0.034
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.666
Pgp-sub 0.028
HIA 0.005
CACO-2 -4.62
MDCK 0.000019
BBB 0.519
PPB 0.970599
VDSS 3.169
FU 0.0342955
CYP1A2-inh 0.904
CYP1A2-sub 0.951
CYP2c19-inh 0.735
CYP2c19-sub 0.905
CYP2c9-inh 0.515
CYP2c9-sub 0.853
CYP2d6-inh 0.735
CYP2d6-sub 0.925
CYP3a4-inh 0.185
CYP3a4-sub 0.56
CL 7.956
T12 0.211
hERG 0.038
Ames 0.018
ROA 0.022
SkinSen 0.829
Carcinogencity 0.206
EI 0.992
Respiratory 0.043
NR-Aromatase 0.005
Antiviral No
Prediction 0.663682