Chemoinformaics analysis of BALDRIANIC-ACID


Molecular Weight 486.693 nRot 2
Heavy Atom Molecular Weight 440.325 nRig 27
Exact Molecular Weight 486.335 nRing 5
Solubility: LogS -3.727 nHRing 0
Solubility: LogP 4.305 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 84.7825
nHD 4 BPOL 47.0155
QED 0.407
Synth 5.225
Natural Product Likeliness 3.286
NR-PPAR-gamma 0.917
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.062
CACO-2 -5.33
MDCK 0.0000168
BBB 0.702
PPB 0.954135
VDSS 0.642
FU 0.0660968
CYP1A2-inh 0.002
CYP1A2-sub 0.449
CYP2c19-inh 0.007
CYP2c19-sub 0.904
CYP2c9-inh 0.05
CYP2c9-sub 0.428
CYP2d6-inh 0.004
CYP2d6-sub 0.117
CYP3a4-inh 0.21
CYP3a4-sub 0.235
CL 1.563
T12 0.038
hERG 0
Ames 0.037
ROA 0.135
SkinSen 0.002
Carcinogencity 0.423
EI 0.022
Respiratory 0.911
NR-Aromatase 0.919
Antiviral Yes
Prediction 0.625455