Chemoinformaics analysis of Methyl Rosamarinate


Molecular Weight 374.345 nRot 6
Heavy Atom Molecular Weight 356.201 nRig 15
Exact Molecular Weight 374.1 nRing 2
Solubility: LogS -2.337 nHRing 0
Solubility: LogP 2.197 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 50.1483
nHD 4 BPOL 23.2657
QED 0.342
Synth 2.943
Natural Product Likeliness 1.047
NR-PPAR-gamma 0.951
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.004
HIA 0.058
CACO-2 -5.208
MDCK 0.0000118
BBB 0.036
PPB 0.955754
VDSS 0.424
FU 0.0322185
CYP1A2-inh 0.823
CYP1A2-sub 0.272
CYP2c19-inh 0.518
CYP2c19-sub 0.052
CYP2c9-inh 0.767
CYP2c9-sub 0.87
CYP2d6-inh 0.407
CYP2d6-sub 0.574
CYP3a4-inh 0.492
CYP3a4-sub 0.199
CL 16.928
T12 0.957
hERG 0.032
Ames 0.281
ROA 0.444
SkinSen 0.956
Carcinogencity 0.21
EI 0.791
Respiratory 0.069
NR-Aromatase 0.565
Antiviral Yes
Prediction 0.553566