Chemoinformaics analysis of (+)-beta-elemen-7-alpha-ol


Molecular Weight 204.357 nRot 3
Heavy Atom Molecular Weight 180.165 nRig 9
Exact Molecular Weight 204.188 nRing 1
Solubility: LogS -4.54 nHRing 0
Solubility: LogP 4.998 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
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 1
No. of Hydrogen atom 24 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 41.053
nHD 0 BPOL 24.077
QED 0.582
Synth 4.188
Natural Product Likeliness 2.864
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.81
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.54
MDCK 0.0000218
BBB 0.098
PPB 0.854572
VDSS 2.36
FU 0.128906
CYP1A2-inh 0.226
CYP1A2-sub 0.489
CYP2c19-inh 0.273
CYP2c19-sub 0.914
CYP2c9-inh 0.115
CYP2c9-sub 0.338
CYP2d6-inh 0.207
CYP2d6-sub 0.717
CYP3a4-inh 0.897
CYP3a4-sub 0.363
CL 6.787
T12 0.086
hERG 0.042
Ames 0.006
ROA 0.086
SkinSen 0.225
Carcinogencity 0.515
EI 0.981
Respiratory 0.216
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.78259