Chemoinformaics analysis of Serpentine (alkaloid)


Molecular Weight 348.402 nRot 1
Heavy Atom Molecular Weight 328.242 nRig 26
Exact Molecular Weight 348.147 nRing 5
Solubility: LogS -5.14 nHRing 4
Solubility: LogP 3.547 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 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 21 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 14
nHA 5 APOL 53.0119
nHD 0 BPOL 27.2541
QED 0.633
Synth 4.055
Natural Product Likeliness 1.125
NR-PPAR-gamma 0.033
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.054
Pgp-sub 0
HIA 0.004
CACO-2 -4.698
MDCK 0.0000345
BBB 0.875
PPB 0.947464
VDSS 1.107
FU 0.0451493
CYP1A2-inh 0.961
CYP1A2-sub 0.786
CYP2c19-inh 0.876
CYP2c19-sub 0.214
CYP2c9-inh 0.929
CYP2c9-sub 0.271
CYP2d6-inh 0.826
CYP2d6-sub 0.435
CYP3a4-inh 0.951
CYP3a4-sub 0.738
CL 5.661
T12 0.169
hERG 0.611
Ames 0.959
ROA 0.19
SkinSen 0.067
Carcinogencity 0.974
EI 0.015
Respiratory 0.911
NR-Aromatase 0.178
Antiviral Yes
Prediction 0.768529