Chemoinformaics analysis of Selina-3,11-dien-6alpha-ol


Molecular Weight 236.355 nRot 4
Heavy Atom Molecular Weight 212.163 nRig 7
Exact Molecular Weight 236.178 nRing 2
Solubility: LogS -0.929 nHRing 0
Solubility: LogP 0.686 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 42.657
nHD 0 BPOL 26.681
QED 0.55
Synth 2.739
Natural Product Likeliness 0.27
NR-PPAR-gamma 0.082
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.342
HIA 0.02
CACO-2 -4.633
MDCK 0.0000136
BBB 0.956
PPB 0.635702
VDSS 1.07
FU 0.593973
CYP1A2-inh 0.634
CYP1A2-sub 0.092
CYP2c19-inh 0.049
CYP2c19-sub 0.063
CYP2c9-inh 0.009
CYP2c9-sub 0.752
CYP2d6-inh 0.002
CYP2d6-sub 0.502
CYP3a4-inh 0.005
CYP3a4-sub 0.227
CL 4.732
T12 0.703
hERG 0.025
Ames 0.936
ROA 0.024
SkinSen 0.3
Carcinogencity 0.912
EI 0.993
Respiratory 0.902
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.864951