Chemoinformaics analysis of (-)-DEHYDROAROMADENDRENE


Molecular Weight 202.341 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 14
Exact Molecular Weight 202.172 nRing 3
Solubility: LogS -5.331 nHRing 0
Solubility: LogP 4.496 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
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 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
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 0.556
Synth 4.768
Natural Product Likeliness 2.98
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.009
CACO-2 -4.685
MDCK 0.000041
BBB 0.815
PPB 0.944223
VDSS 3.002
FU 0.0366329
CYP1A2-inh 0.462
CYP1A2-sub 0.423
CYP2c19-inh 0.197
CYP2c19-sub 0.917
CYP2c9-inh 0.452
CYP2c9-sub 0.23
CYP2d6-inh 0.009
CYP2d6-sub 0.577
CYP3a4-inh 0.311
CYP3a4-sub 0.521
CL 16.775
T12 0.059
hERG 0.035
Ames 0.008
ROA 0.728
SkinSen 0.34
Carcinogencity 0.161
EI 0.03
Respiratory 0.97
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.863764