Chemoinformaics analysis of (1S,4R,5R)-Thujane-4-ol acetate


Molecular Weight 196.29 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 23
Exact Molecular Weight 196.146 nRing 2
Solubility: LogS -6.519 nHRing 0
Solubility: LogP 7.595 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 34.9799
nHD 0 BPOL 22.6681
QED 0.397
Synth 5.551
Natural Product Likeliness 3.137
NR-PPAR-gamma 0.073
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.012
Pgp-sub 0
HIA 0.009
CACO-2 -5.005
MDCK 0.00000853
BBB 0.422
PPB 1.003
VDSS 1.522
FU 0.0158767
CYP1A2-inh 0.022
CYP1A2-sub 0.502
CYP2c19-inh 0.066
CYP2c19-sub 0.963
CYP2c9-inh 0.09
CYP2c9-sub 0.415
CYP2d6-inh 0.076
CYP2d6-sub 0.874
CYP3a4-inh 0.367
CYP3a4-sub 0.647
CL 14.413
T12 0.007
hERG 0.18
Ames 0.019
ROA 0.11
SkinSen 0.359
Carcinogencity 0.018
EI 0.07
Respiratory 0.862
NR-Aromatase 0.533
Antiviral Yes
Prediction 0.62467