Chemoinformaics analysis of 1,2-ANHYDRIDO-4,5-DIHYDO-NIVEUSIN-A


Molecular Weight 378.421 nRot 3
Heavy Atom Molecular Weight 352.213 nRig 19
Exact Molecular Weight 378.168 nRing 2
Solubility: LogS -1.331 nHRing 1
Solubility: LogP 0.337 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 56.3506
nHD 2 BPOL 32.1594
QED 0.561
Synth 5.211
Natural Product Likeliness 3.317
NR-PPAR-gamma 0.893
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.841
Pgp-sub 0
HIA 0.308
CACO-2 -4.816
MDCK 0.0000133
BBB 0.688
PPB 0.601042
VDSS 0.453
FU 0.234181
CYP1A2-inh 0.021
CYP1A2-sub 0.12
CYP2c19-inh 0.115
CYP2c19-sub 0.733
CYP2c9-inh 0.124
CYP2c9-sub 0.109
CYP2d6-inh 0.074
CYP2d6-sub 0.051
CYP3a4-inh 0.846
CYP3a4-sub 0.399
CL 8.137
T12 0.772
hERG 0.021
Ames 0.011
ROA 0.605
SkinSen 0.758
Carcinogencity 0.876
EI 0.051
Respiratory 0.765
NR-Aromatase 0.624
Antiviral Yes
Prediction 0.627474