Chemoinformaics analysis of (-)-Alloaromadendrene


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 14
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -5.695 nHRing 0
Solubility: LogP 4.585 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 39 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 3
No. of Hydrogen atom 24 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 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
QED 0.517
Synth 4.223
Natural Product Likeliness 3.363
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.577
MDCK 0.000022
BBB 0.916
PPB 0.935692
VDSS 1.647
FU 0.0476247
CYP1A2-inh 0.366
CYP1A2-sub 0.764
CYP2c19-inh 0.207
CYP2c19-sub 0.92
CYP2c9-inh 0.337
CYP2c9-sub 0.599
CYP2d6-inh 0.02
CYP2d6-sub 0.798
CYP3a4-inh 0.164
CYP3a4-sub 0.424
CL 13.563
T12 0.04
hERG 0.021
Ames 0.011
ROA 0.56
SkinSen 0.037
Carcinogencity 0.043
EI 0.03
Respiratory 0.873
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.913931