Chemoinformaics analysis of 12-Chlorotabersonine


Molecular Weight 370.88 nRot 2
Heavy Atom Molecular Weight 347.696 nRig 0
Exact Molecular Weight 370.145 nRing 5
Solubility: LogS -7.693 nHRing 3
Solubility: LogP 11.607 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 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 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 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 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 4 APOL 56.3902
nHD 1 BPOL 28.4678
QED 0.183
Synth 1.061
Natural Product Likeliness 0.102
NR-PPAR-gamma 0.062
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -5.169
MDCK 0.00000464
BBB 0.011
PPB 0.990934
VDSS 4.766
FU 0.0104766
CYP1A2-inh 0.059
CYP1A2-sub 0.146
CYP2c19-inh 0.151
CYP2c19-sub 0.057
CYP2c9-inh 0.032
CYP2c9-sub 0.968
CYP2d6-inh 0.115
CYP2d6-sub 0.025
CYP3a4-inh 0.157
CYP3a4-sub 0.019
CL 4.412
T12 0.015
hERG 0.409
Ames 0.008
ROA 0.018
SkinSen 0.972
Carcinogencity 0.02
EI 0.928
Respiratory 0.293
NR-Aromatase 0.082
Antiviral No
Prediction 0.582299