Chemoinformaics analysis of CAMELLIAGENIN-B


Molecular Weight 488.709 nRot 2
Heavy Atom Molecular Weight 440.325 nRig 27
Exact Molecular Weight 488.35 nRing 5
Solubility: LogS -4.378 nHRing 0
Solubility: LogP 3.169 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 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 5 APOL 86.1161
nHD 4 BPOL 49.0219
QED 0.344
Synth 5.215
Natural Product Likeliness 3.275
NR-PPAR-gamma 0.952
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.577
Pgp-sub 0.003
HIA 0.156
CACO-2 -4.884
MDCK 0.0000231
BBB 0.998
PPB 0.611149
VDSS 1.303
FU 0.23154
CYP1A2-inh 0.002
CYP1A2-sub 0.129
CYP2c19-inh 0.003
CYP2c19-sub 0.853
CYP2c9-inh 0.019
CYP2c9-sub 0.145
CYP2d6-inh 0.022
CYP2d6-sub 0.134
CYP3a4-inh 0.503
CYP3a4-sub 0.296
CL 8.158
T12 0.039
hERG 0.008
Ames 0.04
ROA 0.123
SkinSen 0.018
Carcinogencity 0.056
EI 0.053
Respiratory 0.972
NR-Aromatase 0.865
Antiviral Yes
Prediction 0.602406