Chemoinformaics analysis of Alkaloid C, from Gelsemium sempervirens


Molecular Weight 374.437 nRot 3
Heavy Atom Molecular Weight 348.229 nRig 1
Exact Molecular Weight 374.184 nRing 6
Solubility: LogS -7.13 nHRing 4
Solubility: LogP 11.924 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 3
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 56.9466
nHD 2 BPOL 33.2994
QED 0.129
Synth 1.698
Natural Product Likeliness 0.224
NR-PPAR-gamma 0.935
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -5.264
MDCK 0.00000461
BBB 0.003
PPB 0.997462
VDSS 2.442
FU 0.00493172
CYP1A2-inh 0.052
CYP1A2-sub 0.131
CYP2c19-inh 0.123
CYP2c19-sub 0.047
CYP2c9-inh 0.023
CYP2c9-sub 0.997
CYP2d6-inh 0.042
CYP2d6-sub 0.016
CYP3a4-inh 0.073
CYP3a4-sub 0.004
CL 2.898
T12 0.094
hERG 0.337
Ames 0.004
ROA 0.007
SkinSen 0.969
Carcinogencity 0.021
EI 0.911
Respiratory 0.685
NR-Aromatase 0.101
Antiviral No
Prediction 0.617352