Chemoinformaics analysis of Gelsemine, 1-methoxy-


Molecular Weight 352.434 nRot 2
Heavy Atom Molecular Weight 328.242 nRig 1
Exact Molecular Weight 352.179 nRing 6
Solubility: LogS -4.677 nHRing 3
Solubility: LogP 7.126 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 50 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 55.679
nHD 0 BPOL 30.697
QED 0.264
Synth 2.469
Natural Product Likeliness 0.679
NR-PPAR-gamma 0.985
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.01
HIA 0.014
CACO-2 -5.161
MDCK 0.0000295
BBB 0.018
PPB 0.9884
VDSS 0.748
FU 0.0096138
CYP1A2-inh 0.202
CYP1A2-sub 0.187
CYP2c19-inh 0.151
CYP2c19-sub 0.061
CYP2c9-inh 0.118
CYP2c9-sub 0.99
CYP2d6-inh 0.005
CYP2d6-sub 0.041
CYP3a4-inh 0.031
CYP3a4-sub 0.011
CL 3.58
T12 0.551
hERG 0.086
Ames 0.004
ROA 0.005
SkinSen 0.94
Carcinogencity 0.04
EI 0.955
Respiratory 0.734
NR-Aromatase 0.145
Antiviral No
Prediction 0.595658