Chemoinformaics analysis of (S)-2-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 -2.309 nHRing 0
Solubility: LogP 2.32 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 0.014
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.11
HIA 0.011
CACO-2 -5.109
MDCK 0.0000201
BBB 0.743
PPB 0.779385
VDSS 0.317
FU 0.111008
CYP1A2-inh 0.012
CYP1A2-sub 0.348
CYP2c19-inh 0.049
CYP2c19-sub 0.076
CYP2c9-inh 0.314
CYP2c9-sub 0.365
CYP2d6-inh 0.003
CYP2d6-sub 0.11
CYP3a4-inh 0.017
CYP3a4-sub 0.259
CL 2.093
T12 0.865
hERG 0.017
Ames 0.014
ROA 0.778
SkinSen 0.943
Carcinogencity 0.653
EI 0.124
Respiratory 0.957
NR-Aromatase 0.659
Antiviral Yes
Prediction 0.845488