Chemoinformaics analysis of Totarol methyl ether


Molecular Weight 300.486 nRot 2
Heavy Atom Molecular Weight 268.23 nRig 15
Exact Molecular Weight 300.245 nRing 3
Solubility: LogS -4.441 nHRing 0
Solubility: LogP 4.497 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 57.2094
nHD 0 BPOL 33.8386
QED 0.603
Synth 1.922
Natural Product Likeliness 0.461
NR-PPAR-gamma 0.163
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.99
Pgp-sub 0.012
HIA 0.015
CACO-2 -4.691
MDCK 0.0000271
BBB 0.532
PPB 0.990818
VDSS 0.94
FU 0.015181
CYP1A2-inh 0.986
CYP1A2-sub 0.145
CYP2c19-inh 0.95
CYP2c19-sub 0.113
CYP2c9-inh 0.849
CYP2c9-sub 0.763
CYP2d6-inh 0.068
CYP2d6-sub 0.69
CYP3a4-inh 0.184
CYP3a4-sub 0.254
CL 10.274
T12 0.755
hERG 0.462
Ames 0.854
ROA 0.062
SkinSen 0.978
Carcinogencity 0.141
EI 0.567
Respiratory 0.645
NR-Aromatase 0.109
Antiviral No
Prediction 0.80461