Chemoinformaics analysis of Brevifolincarboxylic acid


Molecular Weight 292.199 nRot 1
Heavy Atom Molecular Weight 284.135 nRig 17
Exact Molecular Weight 292.022 nRing 3
Solubility: LogS -4.283 nHRing 1
Solubility: LogP 1.043 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 7 APOL 33.4603
nHD 4 BPOL 12.3657
QED 0.353
Synth 3.73
Natural Product Likeliness 1.076
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.036
HIA 0.026
CACO-2 -5.481
MDCK 0.000018
BBB 0.007
PPB 0.86397
VDSS 0.736
FU 0.156487
CYP1A2-inh 0.096
CYP1A2-sub 0.059
CYP2c19-inh 0.022
CYP2c19-sub 0.035
CYP2c9-inh 0.167
CYP2c9-sub 0.025
CYP2d6-inh 0.001
CYP2d6-sub 0.066
CYP3a4-inh 0.009
CYP3a4-sub 0.008
CL 1.231
T12 0.804
hERG 0.001
Ames 0.229
ROA 0.111
SkinSen 0.562
Carcinogencity 0.241
EI 0.128
Respiratory 0.396
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.717316