Chemoinformaics analysis of BETA-SESQUIPHELLANDROL


Molecular Weight 220.356 nRot 4
Heavy Atom Molecular Weight 196.164 nRig 8
Exact Molecular Weight 220.183 nRing 1
Solubility: LogS -3.49 nHRing 0
Solubility: LogP 4.206 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 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 24 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 41.855
nHD 1 BPOL 24.077
QED 0.713
Synth 4.44
Natural Product Likeliness 3.552
NR-PPAR-gamma 0.081
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.188
CACO-2 -4.569
MDCK 0.0000227
BBB 0.971
PPB 0.939605
VDSS 1.748
FU 0.0460955
CYP1A2-inh 0.154
CYP1A2-sub 0.198
CYP2c19-inh 0.116
CYP2c19-sub 0.819
CYP2c9-inh 0.094
CYP2c9-sub 0.805
CYP2d6-inh 0.01
CYP2d6-sub 0.351
CYP3a4-inh 0.252
CYP3a4-sub 0.326
CL 15.591
T12 0.227
hERG 0.069
Ames 0.041
ROA 0.09
SkinSen 0.919
Carcinogencity 0.683
EI 0.426
Respiratory 0.956
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.827452