Chemoinformaics analysis of Tabernaemontanine


Molecular Weight 354.45 nRot 2
Heavy Atom Molecular Weight 328.242 nRig 23
Exact Molecular Weight 354.194 nRing 4
Solubility: LogS -4.145 nHRing 2
Solubility: LogP 3.359 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 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 21 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 4 APOL 57.0126
nHD 1 BPOL 31.8354
QED 0.842
Synth 4.586
Natural Product Likeliness 1.331
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.781
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.765
MDCK 0.0000151
BBB 0.974
PPB 0.435962
VDSS 2.044
FU 0.587136
CYP1A2-inh 0.388
CYP1A2-sub 0.861
CYP2c19-inh 0.213
CYP2c19-sub 0.952
CYP2c9-inh 0.069
CYP2c9-sub 0.486
CYP2d6-inh 0.874
CYP2d6-sub 0.888
CYP3a4-inh 0.672
CYP3a4-sub 0.893
CL 11.687
T12 0.273
hERG 0.252
Ames 0.018
ROA 0.805
SkinSen 0.13
Carcinogencity 0.133
EI 0.015
Respiratory 0.974
NR-Aromatase 0.003
Antiviral No
Prediction 0.629475