Chemoinformaics analysis of MASLINIC-ACID-METHYL-ESTER


Molecular Weight 486.737 nRot 1
Heavy Atom Molecular Weight 436.337 nRig 27
Exact Molecular Weight 486.371 nRing 5
Solubility: LogS -5.133 nHRing 0
Solubility: LogP 6.117 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 88.3176
nHD 2 BPOL 52.7644
QED 0.337
Synth 4.801
Natural Product Likeliness 3.209
NR-PPAR-gamma 0.437
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.735
Pgp-sub 0
HIA 0.025
CACO-2 -4.995
MDCK 0.0000146
BBB 0.663
PPB 0.978877
VDSS 1.3
FU 0.0404134
CYP1A2-inh 0.007
CYP1A2-sub 0.416
CYP2c19-inh 0.043
CYP2c19-sub 0.95
CYP2c9-inh 0.138
CYP2c9-sub 0.456
CYP2d6-inh 0.036
CYP2d6-sub 0.706
CYP3a4-inh 0.34
CYP3a4-sub 0.514
CL 14.278
T12 0.013
hERG 0.004
Ames 0.041
ROA 0.176
SkinSen 0.009
Carcinogencity 0.034
EI 0.019
Respiratory 0.957
NR-Aromatase 0.703
Antiviral No
Prediction 0.597839