Chemoinformaics analysis of Gelsempervine A


Molecular Weight 382.46 nRot 2
Heavy Atom Molecular Weight 356.252 nRig 24
Exact Molecular Weight 382.189 nRing 4
Solubility: LogS -3.396 nHRing 2
Solubility: LogP 2.8 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 4 No. of Arom Bond 10
nHA 5 APOL 59.4846
nHD 2 BPOL 31.8354
QED 0.615
Synth 4.844
Natural Product Likeliness 1.896
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.076
Pgp-sub 0.019
HIA 0.073
CACO-2 -4.639
MDCK 0.0000118
BBB 0.975
PPB 0.755152
VDSS 1.384
FU 0.363752
CYP1A2-inh 0.713
CYP1A2-sub 0.594
CYP2c19-inh 0.137
CYP2c19-sub 0.905
CYP2c9-inh 0.038
CYP2c9-sub 0.535
CYP2d6-inh 0.909
CYP2d6-sub 0.875
CYP3a4-inh 0.586
CYP3a4-sub 0.763
CL 11.522
T12 0.189
hERG 0.012
Ames 0.048
ROA 0.964
SkinSen 0.112
Carcinogencity 0.952
EI 0.012
Respiratory 0.988
NR-Aromatase 0.175
Antiviral Yes
Prediction 0.658081