Chemoinformaics analysis of BETA-CARYOPHYLLENE-ALCOHOL


Molecular Weight 222.372 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 222.198 nRing 3
Solubility: LogS -4.801 nHRing 0
Solubility: LogP 4.474 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 26 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 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
QED 0.662
Synth 5.086
Natural Product Likeliness 2.916
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.046
Pgp-sub 0
HIA 0.006
CACO-2 -4.7
MDCK 0.0000139
BBB 0.847
PPB 0.917713
VDSS 1.308
FU 0.134638
CYP1A2-inh 0.054
CYP1A2-sub 0.488
CYP2c19-inh 0.148
CYP2c19-sub 0.882
CYP2c9-inh 0.155
CYP2c9-sub 0.72
CYP2d6-inh 0.031
CYP2d6-sub 0.464
CYP3a4-inh 0.588
CYP3a4-sub 0.18
CL 13.794
T12 0.089
hERG 0.027
Ames 0.022
ROA 0.05
SkinSen 0.714
Carcinogencity 0.058
EI 0.169
Respiratory 0.614
NR-Aromatase 0.088
Antiviral Yes
Prediction 0.864603