Chemoinformaics analysis of ROSMANOL-9-ETHYL-ETHER


Molecular Weight 458.551 nRot 5
Heavy Atom Molecular Weight 424.279 nRig 22
Exact Molecular Weight 458.23 nRing 4
Solubility: LogS -4.601 nHRing 1
Solubility: LogP 4.732 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 67 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 71.705
nHD 0 BPOL 43.657
QED 0.465
Synth 5.165
Natural Product Likeliness 2.091
NR-PPAR-gamma 0.145
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0.001
HIA 0.125
CACO-2 -4.977
MDCK 0.000014
BBB 0.963
PPB 0.911495
VDSS 0.769
FU 0.18033
CYP1A2-inh 0.036
CYP1A2-sub 0.343
CYP2c19-inh 0.458
CYP2c19-sub 0.903
CYP2c9-inh 0.758
CYP2c9-sub 0.477
CYP2d6-inh 0.008
CYP2d6-sub 0.135
CYP3a4-inh 0.416
CYP3a4-sub 0.703
CL 2.055
T12 0.063
hERG 0.001
Ames 0.069
ROA 0.986
SkinSen 0.124
Carcinogencity 0.108
EI 0.111
Respiratory 0.493
NR-Aromatase 0.948
Antiviral Yes
Prediction 0.875361