Chemoinformaics analysis of 3-N-BUTYLHEXAHYDROPHTHALIDE


Molecular Weight 196.29 nRot 3
Heavy Atom Molecular Weight 176.13 nRig 11
Exact Molecular Weight 196.146 nRing 2
Solubility: LogS -4.224 nHRing 1
Solubility: LogP 3.866 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 34.9799
nHD 0 BPOL 22.6681
QED 0.649
Synth 3.467
Natural Product Likeliness 1.659
NR-PPAR-gamma 0.049
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.032
Pgp-sub 0
HIA 0.004
CACO-2 -4.61
MDCK 0.0000366
BBB 0.932
PPB 0.869935
VDSS 0.887
FU 0.123071
CYP1A2-inh 0.284
CYP1A2-sub 0.749
CYP2c19-inh 0.291
CYP2c19-sub 0.806
CYP2c9-inh 0.204
CYP2c9-sub 0.872
CYP2d6-inh 0.024
CYP2d6-sub 0.327
CYP3a4-inh 0.53
CYP3a4-sub 0.399
CL 7.442
T12 0.182
hERG 0.036
Ames 0.015
ROA 0.16
SkinSen 0.905
Carcinogencity 0.126
EI 0.765
Respiratory 0.476
NR-Aromatase 0.023
Antiviral Yes
Prediction 0.62147