Chemoinformaics analysis of (-)-Epi-beta-bisabolol


Molecular Weight 222.372 nRot 4
Heavy Atom Molecular Weight 196.164 nRig 7
Exact Molecular Weight 222.198 nRing 1
Solubility: LogS -4.635 nHRing 0
Solubility: LogP 5.199 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
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 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
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 0.706
Synth 4.042
Natural Product Likeliness 3.205
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.575
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.422
MDCK 0.0000161
BBB 0.269
PPB 0.938318
VDSS 4.331
FU 0.0547535
CYP1A2-inh 0.779
CYP1A2-sub 0.153
CYP2c19-inh 0.376
CYP2c19-sub 0.699
CYP2c9-inh 0.212
CYP2c9-sub 0.743
CYP2d6-inh 0.084
CYP2d6-sub 0.097
CYP3a4-inh 0.271
CYP3a4-sub 0.212
CL 13.021
T12 0.158
hERG 0.028
Ames 0.003
ROA 0.007
SkinSen 0.955
Carcinogencity 0.385
EI 0.969
Respiratory 0.025
NR-Aromatase 0.024
Antiviral Yes
Prediction 0.792025