Chemoinformaics analysis of DIHYDRO-PHASEIC-ACID


Molecular Weight 179.128 nRot 5
Heavy Atom Molecular Weight 170.056 nRig 2
Exact Molecular Weight 179.043 nRing 0
Solubility: LogS -0.401 nHRing 0
Solubility: LogP -2.006 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 20.2631
nHD 4 BPOL 10.1949
QED 0.415
Synth 3.281
Natural Product Likeliness 0.573
NR-PPAR-gamma 0.001
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.134
HIA 0.932
CACO-2 -6.242
MDCK 0.00735667
BBB 0.166
PPB 0.165112
VDSS 0.478
FU 0.626649
CYP1A2-inh 0.004
CYP1A2-sub 0.045
CYP2c19-inh 0.028
CYP2c19-sub 0.037
CYP2c9-inh 0.013
CYP2c9-sub 0.942
CYP2d6-inh 0.003
CYP2d6-sub 0.122
CYP3a4-inh 0.008
CYP3a4-sub 0.001
CL 5.541
T12 0.568
hERG 0.003
Ames 0.015
ROA 0.011
SkinSen 0.145
Carcinogencity 0.032
EI 0.643
Respiratory 0.058
NR-Aromatase 0.001
Antiviral No
Prediction 0.888917