Chemoinformaics analysis of (+)-Cis,Trans-Abscisic Acid


Molecular Weight 264.321 nRot 3
Heavy Atom Molecular Weight 244.161 nRig 10
Exact Molecular Weight 264.136 nRing 1
Solubility: LogS -2.465 nHRing 0
Solubility: LogP 2.342 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 41.5939
nHD 2 BPOL 21.8001
QED 0.605
Synth 3.792
Natural Product Likeliness 2.722
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.026
HIA 0.021
CACO-2 -5.187
MDCK 0.0000248
BBB 0.572
PPB 0.79896
VDSS 0.343
FU 0.0919085
CYP1A2-inh 0.012
CYP1A2-sub 0.334
CYP2c19-inh 0.048
CYP2c19-sub 0.087
CYP2c9-inh 0.355
CYP2c9-sub 0.613
CYP2d6-inh 0.004
CYP2d6-sub 0.133
CYP3a4-inh 0.016
CYP3a4-sub 0.27
CL 1.678
T12 0.881
hERG 0.016
Ames 0.012
ROA 0.691
SkinSen 0.945
Carcinogencity 0.375
EI 0.142
Respiratory 0.811
NR-Aromatase 0.424
Antiviral Yes
Prediction 0.845488