Chemoinformaics analysis of 2beta,3alpha-Dihydrotabersonine


Molecular Weight 338.451 nRot 2
Heavy Atom Molecular Weight 312.243 nRig 1
Exact Molecular Weight 338.199 nRing 5
Solubility: LogS -6.832 nHRing 3
Solubility: LogP 10.369 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 51 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 4 APOL 56.2106
nHD 1 BPOL 30.9674
QED 0.179
Synth 1.671
Natural Product Likeliness 0.257
NR-PPAR-gamma 0.963
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -5.221
MDCK 0.00000897
BBB 0.006
PPB 0.988577
VDSS 1.717
FU 0.0065071
CYP1A2-inh 0.088
CYP1A2-sub 0.15
CYP2c19-inh 0.198
CYP2c19-sub 0.052
CYP2c9-inh 0.043
CYP2c9-sub 0.996
CYP2d6-inh 0.033
CYP2d6-sub 0.024
CYP3a4-inh 0.073
CYP3a4-sub 0.006
CL 2.802
T12 0.182
hERG 0.235
Ames 0.005
ROA 0.011
SkinSen 0.959
Carcinogencity 0.028
EI 0.919
Respiratory 0.818
NR-Aromatase 0.111
Antiviral No
Prediction 0.739493