Chemoinformaics analysis of Plectranthoic acid B


Molecular Weight 456.711 nRot 1
Heavy Atom Molecular Weight 408.327 nRig 27
Exact Molecular Weight 456.36 nRing 5
Solubility: LogS -4.917 nHRing 0
Solubility: LogP 6.118 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 4.844
Natural Product Likeliness 3.055
NR-PPAR-gamma 0.166
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.004
CACO-2 -5.335
MDCK 0.0000189
BBB 0.072
PPB 0.993963
VDSS 0.786
FU 0.0182786
CYP1A2-inh 0.018
CYP1A2-sub 0.417
CYP2c19-inh 0.027
CYP2c19-sub 0.921
CYP2c9-inh 0.201
CYP2c9-sub 0.926
CYP2d6-inh 0.003
CYP2d6-sub 0.245
CYP3a4-inh 0.204
CYP3a4-sub 0.38
CL 2.142
T12 0.108
hERG 0.006
Ames 0.004
ROA 0.174
SkinSen 0.081
Carcinogencity 0.006
EI 0.954
Respiratory 0.976
NR-Aromatase 0.148
Antiviral No
Prediction 0.857755