Chemoinformaics analysis of Plectranthoic acid A


Molecular Weight 456.711 nRot 1
Heavy Atom Molecular Weight 408.327 nRig 27
Exact Molecular Weight 456.36 nRing 5
Solubility: LogS -4.602 nHRing 0
Solubility: LogP 6.135 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 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 84.5121
nHD 2 BPOL 49.0219
QED 0.414
Synth 4.777
Natural Product Likeliness 3.101
NR-PPAR-gamma 0.773
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.004
CACO-2 -5.344
MDCK 0.0000145
BBB 0.241
PPB 0.983053
VDSS 0.95
FU 0.0175999
CYP1A2-inh 0.015
CYP1A2-sub 0.377
CYP2c19-inh 0.026
CYP2c19-sub 0.925
CYP2c9-inh 0.159
CYP2c9-sub 0.89
CYP2d6-inh 0.003
CYP2d6-sub 0.305
CYP3a4-inh 0.151
CYP3a4-sub 0.254
CL 2.786
T12 0.168
hERG 0.014
Ames 0.004
ROA 0.557
SkinSen 0.179
Carcinogencity 0.018
EI 0.134
Respiratory 0.969
NR-Aromatase 0.642
Antiviral No
Prediction 0.889492