Chemoinformaics analysis of (+)-14-taraxeren-3beta-ol


Molecular Weight 426.729 nRot 0
Heavy Atom Molecular Weight 376.329 nRig 26
Exact Molecular Weight 426.386 nRing 5
Solubility: LogS -6.365 nHRing 0
Solubility: LogP 6.744 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 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 1 No. of Arom Bond 0
nHA 1 APOL 84.2417
nHD 1 BPOL 50.1604
QED 0.387
Synth 4.8
Natural Product Likeliness 2.976
NR-PPAR-gamma 0.072
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.02
Pgp-sub 0
HIA 0.008
CACO-2 -5.079
MDCK 0.00000747
BBB 0.257
PPB 0.9807
VDSS 1.389
FU 0.0236
CYP1A2-inh 0.027
CYP1A2-sub 0.422
CYP2c19-inh 0.075
CYP2c19-sub 0.956
CYP2c9-inh 0.112
CYP2c9-sub 0.643
CYP2d6-inh 0.067
CYP2d6-sub 0.629
CYP3a4-inh 0.326
CYP3a4-sub 0.297
CL 6.235
T12 0.07
hERG 0.028
Ames 0.001
ROA 0.128
SkinSen 0.907
Carcinogencity 0.012
EI 0.637
Respiratory 0.896
NR-Aromatase 0.495
Antiviral No
Prediction 0.788692