Chemoinformaics analysis of CANTONIENSISTRIOL


Molecular Weight 458.727 nRot 0
Heavy Atom Molecular Weight 408.327 nRig 26
Exact Molecular Weight 458.376 nRing 5
Solubility: LogS -3.598 nHRing 0
Solubility: LogP 5.695 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 33 No. of Aromatic Carbocycles 0
nHetero 3 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 3 No. of Arom Bond 0
nHA 3 APOL 85.8456
nHD 3 BPOL 50.1604
QED 0.384
Synth 4.898
Natural Product Likeliness 3.16
NR-PPAR-gamma 0.493
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.376
Pgp-sub 0.001
HIA 0.021
CACO-2 -4.868
MDCK 0.0000109
BBB 0.926
PPB 0.973681
VDSS 1.047
FU 0.0418847
CYP1A2-inh 0.008
CYP1A2-sub 0.164
CYP2c19-inh 0.021
CYP2c19-sub 0.942
CYP2c9-inh 0.097
CYP2c9-sub 0.378
CYP2d6-inh 0.016
CYP2d6-sub 0.574
CYP3a4-inh 0.106
CYP3a4-sub 0.321
CL 16.505
T12 0.017
hERG 0.003
Ames 0.023
ROA 0.11
SkinSen 0.022
Carcinogencity 0.012
EI 0.031
Respiratory 0.971
NR-Aromatase 0.718
Antiviral No
Prediction 0.652883