Chemoinformaics analysis of CAMELLIAGENIN-C


Molecular Weight 490.725 nRot 2
Heavy Atom Molecular Weight 440.325 nRig 26
Exact Molecular Weight 490.366 nRing 5
Solubility: LogS -4.212 nHRing 0
Solubility: LogP 3.42 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 85 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 50 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 87.4497
nHD 5 BPOL 50.1604
QED 0.376
Synth 5.113
Natural Product Likeliness 3.008
NR-PPAR-gamma 0.48
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.284
Pgp-sub 0.003
HIA 0.216
CACO-2 -4.866
MDCK 0.0000211
BBB 0.978
PPB 0.851354
VDSS 1.131
FU 0.126159
CYP1A2-inh 0.003
CYP1A2-sub 0.13
CYP2c19-inh 0.003
CYP2c19-sub 0.908
CYP2c9-inh 0.029
CYP2c9-sub 0.133
CYP2d6-inh 0.005
CYP2d6-sub 0.264
CYP3a4-inh 0.195
CYP3a4-sub 0.27
CL 7.612
T12 0.048
hERG 0.014
Ames 0.033
ROA 0.087
SkinSen 0.014
Carcinogencity 0.043
EI 0.014
Respiratory 0.969
NR-Aromatase 0.825
Antiviral Yes
Prediction 0.552063