Chemoinformaics analysis of Nigakihemiacetal C


Molecular Weight 380.481 nRot 1
Heavy Atom Molecular Weight 348.225 nRig 21
Exact Molecular Weight 380.22 nRing 4
Solubility: LogS -3.44 nHRing 1
Solubility: LogP 0.927 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 61.2194
nHD 3 BPOL 36.4426
QED 0.638
Synth 5.355
Natural Product Likeliness 3.38
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.786
HIA 0.385
CACO-2 -4.879
MDCK 0.0000663
BBB 0.945
PPB 0.78565
VDSS 1.485
FU 0.209172
CYP1A2-inh 0.005
CYP1A2-sub 0.759
CYP2c19-inh 0.008
CYP2c19-sub 0.923
CYP2c9-inh 0.004
CYP2c9-sub 0.077
CYP2d6-inh 0.002
CYP2d6-sub 0.273
CYP3a4-inh 0.128
CYP3a4-sub 0.659
CL 12.37
T12 0.188
hERG 0.029
Ames 0.014
ROA 0.258
SkinSen 0.12
Carcinogencity 0.03
EI 0.007
Respiratory 0.895
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.580569