Chemoinformaics analysis of ROSMANOL-7-ETHYL-ETHER


Molecular Weight 374.477 nRot 3
Heavy Atom Molecular Weight 344.237 nRig 20
Exact Molecular Weight 374.209 nRing 4
Solubility: LogS -4.497 nHRing 1
Solubility: LogP 4.453 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 57 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 60.7538
nHD 2 BPOL 34.4362
QED 0.609
Synth 5.126
Natural Product Likeliness 2.508
NR-PPAR-gamma 0.956
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.596
Pgp-sub 0.001
HIA 0.024
CACO-2 -4.742
MDCK 0.0000225
BBB 0.504
PPB 0.984216
VDSS 1.795
FU 0.0162268
CYP1A2-inh 0.03
CYP1A2-sub 0.827
CYP2c19-inh 0.365
CYP2c19-sub 0.87
CYP2c9-inh 0.641
CYP2c9-sub 0.748
CYP2d6-inh 0.114
CYP2d6-sub 0.242
CYP3a4-inh 0.346
CYP3a4-sub 0.571
CL 4.45
T12 0.061
hERG 0.007
Ames 0.043
ROA 0.914
SkinSen 0.651
Carcinogencity 0.053
EI 0.533
Respiratory 0.451
NR-Aromatase 0.946
Antiviral No
Prediction 0.717349