Chemoinformaics analysis of Dehydroaromadendrene


Molecular Weight 202.341 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 202.172 nRing 2
Solubility: LogS -4.804 nHRing 0
Solubility: LogP 4.647 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 39.7194
nHD 0 BPOL 22.0706
QED 0.502
Synth 5.002
Natural Product Likeliness 2.869
NR-PPAR-gamma 0.229
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.589
Pgp-sub 0
HIA 0.003
CACO-2 -4.569
MDCK 0.0000248
BBB 0.187
PPB 0.975767
VDSS 4.45
FU 0.0209073
CYP1A2-inh 0.657
CYP1A2-sub 0.421
CYP2c19-inh 0.477
CYP2c19-sub 0.896
CYP2c9-inh 0.414
CYP2c9-sub 0.718
CYP2d6-inh 0.073
CYP2d6-sub 0.654
CYP3a4-inh 0.152
CYP3a4-sub 0.296
CL 14.053
T12 0.193
hERG 0.017
Ames 0.008
ROA 0.07
SkinSen 0.761
Carcinogencity 0.844
EI 0.495
Respiratory 0.96
NR-Aromatase 0.073
Antiviral Yes
Prediction 0.828764