Chemoinformaics analysis of 3-ISOVALERIDENE-3A,4-DIHYDROPHTHALIDE


Molecular Weight 204.269 nRot 2
Heavy Atom Molecular Weight 188.141 nRig 12
Exact Molecular Weight 204.115 nRing 2
Solubility: LogS -4.173 nHRing 1
Solubility: LogP 3.772 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 33.9827
nHD 0 BPOL 18.6553
QED 0.646
Synth 4.098
Natural Product Likeliness 2.186
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.96
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.585
MDCK 0.0000158
BBB 0.836
PPB 0.910967
VDSS 0.573
FU 0.0847729
CYP1A2-inh 0.7
CYP1A2-sub 0.124
CYP2c19-inh 0.391
CYP2c19-sub 0.871
CYP2c9-inh 0.471
CYP2c9-sub 0.692
CYP2d6-inh 0.015
CYP2d6-sub 0.359
CYP3a4-inh 0.12
CYP3a4-sub 0.402
CL 6.907
T12 0.346
hERG 0.014
Ames 0.5
ROA 0.563
SkinSen 0.955
Carcinogencity 0.774
EI 0.975
Respiratory 0.955
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.589626