Chemoinformaics analysis of balchanolide acetate


Molecular Weight 292.375 nRot 1
Heavy Atom Molecular Weight 268.183 nRig 16
Exact Molecular Weight 292.167 nRing 2
Solubility: LogS -2.652 nHRing 1
Solubility: LogP 3.37 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 47.601
nHD 0 BPOL 29.285
QED 0.55
Synth 4.563
Natural Product Likeliness 3.178
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.043
Pgp-sub 0.002
HIA 0.273
CACO-2 -4.528
MDCK 0.0000483
BBB 0.792
PPB 0.803969
VDSS 1.524
FU 0.147644
CYP1A2-inh 0.08
CYP1A2-sub 0.082
CYP2c19-inh 0.051
CYP2c19-sub 0.704
CYP2c9-inh 0.036
CYP2c9-sub 0.224
CYP2d6-inh 0.01
CYP2d6-sub 0.104
CYP3a4-inh 0.315
CYP3a4-sub 0.293
CL 2.514
T12 0.155
hERG 0.005
Ames 0.102
ROA 0.121
SkinSen 0.081
Carcinogencity 0.125
EI 0.047
Respiratory 0.433
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.717847