Chemoinformaics analysis of dehydrojinkoh eremol


Molecular Weight 162.232 nRot 2
Heavy Atom Molecular Weight 148.12 nRig 7
Exact Molecular Weight 162.104 nRing 1
Solubility: LogS -3.841 nHRing 0
Solubility: LogP 3.61 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 28.5071
nHD 0 BPOL 15.7809
QED 0.649
Synth 1.9
Natural Product Likeliness 0.259
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.406
MDCK 0.0000218
BBB 0.974
PPB 0.854576
VDSS 1.264
FU 0.135745
CYP1A2-inh 0.962
CYP1A2-sub 0.944
CYP2c19-inh 0.807
CYP2c19-sub 0.852
CYP2c9-inh 0.429
CYP2c9-sub 0.856
CYP2d6-inh 0.317
CYP2d6-sub 0.914
CYP3a4-inh 0.18
CYP3a4-sub 0.482
CL 11.735
T12 0.487
hERG 0.076
Ames 0.112
ROA 0.087
SkinSen 0.557
Carcinogencity 0.436
EI 0.986
Respiratory 0.075
NR-Aromatase 0.025
Antiviral No
Prediction 0.756662