Chemoinformaics analysis of CARNOSIC-ACID-12-METHYL-ETHER


Molecular Weight 348.439 nRot 2
Heavy Atom Molecular Weight 320.215 nRig 17
Exact Molecular Weight 348.194 nRing 3
Solubility: LogS -3.837 nHRing 0
Solubility: LogP 3.29 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 4 APOL 56.0802
nHD 4 BPOL 28.9578
QED 0.609
Synth 4.142
Natural Product Likeliness 2.296
NR-PPAR-gamma 0.971
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.073
HIA 0.013
CACO-2 -5.009
MDCK 0.0000153
BBB 0.382
PPB 0.965647
VDSS 0.957
FU 0.0333902
CYP1A2-inh 0.025
CYP1A2-sub 0.537
CYP2c19-inh 0.012
CYP2c19-sub 0.848
CYP2c9-inh 0.135
CYP2c9-sub 0.869
CYP2d6-inh 0.007
CYP2d6-sub 0.187
CYP3a4-inh 0.029
CYP3a4-sub 0.139
CL 0.844
T12 0.643
hERG 0.002
Ames 0.025
ROA 0.133
SkinSen 0.465
Carcinogencity 0.05
EI 0.738
Respiratory 0.641
NR-Aromatase 0.563
Antiviral No
Prediction 0.691217