Chemoinformaics analysis of Thuja-2,4 (10)-dien


Molecular Weight 134.222 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 8
Exact Molecular Weight 134.11 nRing 2
Solubility: LogS -3.539 nHRing 0
Solubility: LogP 3.084 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 26.0351
nHD 0 BPOL 14.0449
QED 0.517
Synth 4.651
Natural Product Likeliness 2.67
NR-PPAR-gamma 0.047
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.004
CACO-2 -4.394
MDCK 0.0000431
BBB 0.994
PPB 0.659354
VDSS 1.489
FU 0.274136
CYP1A2-inh 0.672
CYP1A2-sub 0.3
CYP2c19-inh 0.398
CYP2c19-sub 0.869
CYP2c9-inh 0.169
CYP2c9-sub 0.213
CYP2d6-inh 0.553
CYP2d6-sub 0.345
CYP3a4-inh 0.512
CYP3a4-sub 0.311
CL 13.735
T12 0.327
hERG 0.018
Ames 0.077
ROA 0.443
SkinSen 0.645
Carcinogencity 0.922
EI 0.967
Respiratory 0.966
NR-Aromatase 0.232
Antiviral No
Prediction 0.915773