Chemoinformaics analysis of (2S,4S)-PINNATANINE


Molecular Weight 244.247 nRot 7
Heavy Atom Molecular Weight 228.119 nRig 4
Exact Molecular Weight 244.106 nRing 0
Solubility: LogS -1.021 nHRing 0
Solubility: LogP -2.776 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 33.5787
nHD 5 BPOL 17.7873
QED 0.36
Synth 3.74
Natural Product Likeliness 0.681
NR-PPAR-gamma 0.048
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.106
HIA 0.043
CACO-2 -6.088
MDCK 0.00190532
BBB 0.328
PPB 0.340707
VDSS 0.395
FU 0.697495
CYP1A2-inh 0.005
CYP1A2-sub 0.027
CYP2c19-inh 0.045
CYP2c19-sub 0.051
CYP2c9-inh 0.036
CYP2c9-sub 0.113
CYP2d6-inh 0.028
CYP2d6-sub 0.145
CYP3a4-inh 0.008
CYP3a4-sub 0.031
CL 8.027
T12 0.823
hERG 0.022
Ames 0.052
ROA 0.026
SkinSen 0.709
Carcinogencity 0.015
EI 0.076
Respiratory 0.458
NR-Aromatase 0.005
Antiviral No
Prediction 0.847094