Chemoinformaics analysis of TRANS-GERANIC-ACID


Molecular Weight 168.236 nRot 4
Heavy Atom Molecular Weight 152.108 nRig 3
Exact Molecular Weight 168.115 nRing 0
Solubility: LogS -2.777 nHRing 0
Solubility: LogP 3.337 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
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 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 1 APOL 28.9727
nHD 1 BPOL 16.9193
QED 0.655
Synth 2.931
Natural Product Likeliness 2.316
NR-PPAR-gamma 0.886
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.791
MDCK 0.0000317
BBB 0.184
PPB 0.82902
VDSS 0.617
FU 0.160264
CYP1A2-inh 0.042
CYP1A2-sub 0.089
CYP2c19-inh 0.02
CYP2c19-sub 0.278
CYP2c9-inh 0.016
CYP2c9-sub 0.955
CYP2d6-inh 0.007
CYP2d6-sub 0.147
CYP3a4-inh 0.014
CYP3a4-sub 0.088
CL 12.92
T12 0.889
hERG 0.004
Ames 0.119
ROA 0.186
SkinSen 0.92
Carcinogencity 0.734
EI 0.995
Respiratory 0.931
NR-Aromatase 0.006
Antiviral No
Prediction 0.928105