Chemoinformaics analysis of Mimuscopic acid


Molecular Weight 486.693 nRot 2
Heavy Atom Molecular Weight 440.325 nRig 27
Exact Molecular Weight 486.335 nRing 5
Solubility: LogS -3.858 nHRing 0
Solubility: LogP 4.33 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 0.4
Synth 5.3
Natural Product Likeliness 2.551
NR-PPAR-gamma 0.075
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.096
Pgp-sub 0.007
HIA 0.012
CACO-2 -5.677
MDCK 0.0000101
BBB 0.351
PPB 0.899757
VDSS 0.627
FU 0.0598972
CYP1A2-inh 0.002
CYP1A2-sub 0.59
CYP2c19-inh 0.009
CYP2c19-sub 0.863
CYP2c9-inh 0.057
CYP2c9-sub 0.12
CYP2d6-inh 0.002
CYP2d6-sub 0.038
CYP3a4-inh 0.485
CYP3a4-sub 0.688
CL 2.251
T12 0.112
hERG 0.003
Ames 0.04
ROA 0.098
SkinSen 0.015
Carcinogencity 0.428
EI 0.02
Respiratory 0.96
NR-Aromatase 0.902
Antiviral Yes
Prediction 0.676676