Chemoinformaics analysis of Gibberellin A61


Molecular Weight 332.396 nRot 1
Heavy Atom Molecular Weight 308.204 nRig 24
Exact Molecular Weight 332.162 nRing 5
Solubility: LogS -4.283 nHRing 1
Solubility: LogP 1.934 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 51.743
nHD 2 BPOL 27.549
QED 0.568
Synth 6.366
Natural Product Likeliness 3.461
NR-PPAR-gamma 0.858
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.004
HIA 0.456
CACO-2 -5.733
MDCK 0.0000577
BBB 0.796
PPB 0.636545
VDSS 0.351
FU 0.396873
CYP1A2-inh 0.004
CYP1A2-sub 0.448
CYP2c19-inh 0.009
CYP2c19-sub 0.542
CYP2c9-inh 0.011
CYP2c9-sub 0.375
CYP2d6-inh 0.005
CYP2d6-sub 0.193
CYP3a4-inh 0.062
CYP3a4-sub 0.046
CL 10.754
T12 0.073
hERG 0.059
Ames 0.014
ROA 0.703
SkinSen 0.014
Carcinogencity 0.151
EI 0.007
Respiratory 0.96
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.598488