Chemoinformaics analysis of methyl brevifolincarboxylate


Molecular Weight 306.226 nRot 1
Heavy Atom Molecular Weight 296.146 nRig 17
Exact Molecular Weight 306.038 nRing 3
Solubility: LogS -3.992 nHRing 1
Solubility: LogP 1.317 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 8 No. of Arom Bond 11
nHA 8 APOL 36.4639
nHD 3 BPOL 16.1081
QED 0.443
Synth 3.686
Natural Product Likeliness 0.945
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.056
HIA 0.061
CACO-2 -5.3
MDCK 0.0000256
BBB 0.008
PPB 0.850082
VDSS 0.947
FU 0.166608
CYP1A2-inh 0.858
CYP1A2-sub 0.302
CYP2c19-inh 0.018
CYP2c19-sub 0.05
CYP2c9-inh 0.202
CYP2c9-sub 0.111
CYP2d6-inh 0.012
CYP2d6-sub 0.12
CYP3a4-inh 0.032
CYP3a4-sub 0.019
CL 1.581
T12 0.846
hERG 0.001
Ames 0.3
ROA 0.112
SkinSen 0.237
Carcinogencity 0.276
EI 0.209
Respiratory 0.312
NR-Aromatase 0.021
Antiviral Yes
Prediction 0.684806