Chemoinformaics analysis of (S)-CHEILANTHIFOLINE


Molecular Weight 325.364 nRot 1
Heavy Atom Molecular Weight 306.212 nRig 25
Exact Molecular Weight 325.131 nRing 5
Solubility: LogS -1.86 nHRing 3
Solubility: LogP 2.636 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 48.7071
nHD 1 BPOL 25.9789
QED 0.874
Synth 3.119
Natural Product Likeliness 1.366
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.072
Pgp-sub 0.201
HIA 0.002
CACO-2 -5.013
MDCK 0.0000285
BBB 0.983
PPB 0.952732
VDSS 1.189
FU 0.0413946
CYP1A2-inh 0.925
CYP1A2-sub 0.852
CYP2c19-inh 0.747
CYP2c19-sub 0.775
CYP2c9-inh 0.031
CYP2c9-sub 0.539
CYP2d6-inh 0.98
CYP2d6-sub 0.925
CYP3a4-inh 0.835
CYP3a4-sub 0.872
CL 20.025
T12 0.516
hERG 0.201
Ames 0.566
ROA 0.603
SkinSen 0.617
Carcinogencity 0.886
EI 0.019
Respiratory 0.868
NR-Aromatase 0.074
Antiviral Yes
Prediction 0.726464