Chemoinformaics analysis of mallotophilippen A


Molecular Weight 498.572 nRot 7
Heavy Atom Molecular Weight 464.3 nRig 19
Exact Molecular Weight 498.225 nRing 3
Solubility: LogS -3.751 nHRing 1
Solubility: LogP 6.25 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 36 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 75.847
nHD 5 BPOL 37.581
QED 0.321
Synth 3.96
Natural Product Likeliness 2.136
NR-PPAR-gamma 0.412
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.655
Pgp-sub 0.004
HIA 0.458
CACO-2 -5.277
MDCK 0.0000189
BBB 0.002
PPB 1.02305
VDSS 0.261
FU 0.00767967
CYP1A2-inh 0.177
CYP1A2-sub 0.883
CYP2c19-inh 0.115
CYP2c19-sub 0.177
CYP2c9-inh 0.698
CYP2c9-sub 0.753
CYP2d6-inh 0.277
CYP2d6-sub 0.167
CYP3a4-inh 0.193
CYP3a4-sub 0.395
CL 1.651
T12 0.083
hERG 0.005
Ames 0.035
ROA 0.048
SkinSen 0.954
Carcinogencity 0.119
EI 0.817
Respiratory 0.175
NR-Aromatase 0.923
Antiviral Yes
Prediction 0.878136