Chemoinformaics analysis of  Reduced Lantadene-A


Molecular Weight 554.812 nRot 3
Heavy Atom Molecular Weight 500.38 nRig 29
Exact Molecular Weight 554.397 nRing 5
Solubility: LogS -4.632 nHRing 0
Solubility: LogP 6.129 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 94 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 98.4668
nHD 2 BPOL 57.6452
QED 0.212
Synth 5.051
Natural Product Likeliness 3.36
NR-PPAR-gamma 0.975
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0
HIA 0.026
CACO-2 -5.101
MDCK 0.0000133
BBB 0.893
PPB 0.977562
VDSS 0.785
FU 0.0338641
CYP1A2-inh 0.005
CYP1A2-sub 0.303
CYP2c19-inh 0.045
CYP2c19-sub 0.94
CYP2c9-inh 0.179
CYP2c9-sub 0.873
CYP2d6-inh 0.055
CYP2d6-sub 0.319
CYP3a4-inh 0.238
CYP3a4-sub 0.329
CL 6.009
T12 0.017
hERG 0.001
Ames 0.017
ROA 0.109
SkinSen 0.034
Carcinogencity 0.033
EI 0.307
Respiratory 0.97
NR-Aromatase 0.822
Antiviral No
Prediction 0.530376