Chemoinformaics analysis of Thujopsan-2alpha-ol


Molecular Weight 222.372 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 222.198 nRing 3
Solubility: LogS -4.082 nHRing 0
Solubility: LogP 4.407 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
QED 0.662
Synth 4.939
Natural Product Likeliness 2.757
NR-PPAR-gamma 0.023
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0
HIA 0.008
CACO-2 -4.66
MDCK 0.0000172
BBB 0.188
PPB 0.895258
VDSS 1.139
FU 0.209741
CYP1A2-inh 0.054
CYP1A2-sub 0.793
CYP2c19-inh 0.116
CYP2c19-sub 0.918
CYP2c9-inh 0.163
CYP2c9-sub 0.218
CYP2d6-inh 0.017
CYP2d6-sub 0.199
CYP3a4-inh 0.553
CYP3a4-sub 0.493
CL 11.772
T12 0.124
hERG 0.041
Ames 0.007
ROA 0.064
SkinSen 0.597
Carcinogencity 0.392
EI 0.807
Respiratory 0.94
NR-Aromatase 0.341
Antiviral Yes
Prediction 0.864491