Chemoinformaics analysis of 6alpha-Hydroxybuphanisine


Molecular Weight 301.342 nRot 1
Heavy Atom Molecular Weight 282.19 nRig 23
Exact Molecular Weight 301.131 nRing 5
Solubility: LogS -1.631 nHRing 3
Solubility: LogP 0.997 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 45.3671
nHD 1 BPOL 25.9789
QED 0.8
Synth 5.201
Natural Product Likeliness 2.669
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.994
HIA 0.005
CACO-2 -4.872
MDCK 0.000016
BBB 0.982
PPB 0.609503
VDSS 1.714
FU 0.373304
CYP1A2-inh 0.349
CYP1A2-sub 0.658
CYP2c19-inh 0.091
CYP2c19-sub 0.837
CYP2c9-inh 0.063
CYP2c9-sub 0.496
CYP2d6-inh 0.601
CYP2d6-sub 0.539
CYP3a4-inh 0.789
CYP3a4-sub 0.804
CL 6.403
T12 0.524
hERG 0.094
Ames 0.344
ROA 0.445
SkinSen 0.183
Carcinogencity 0.356
EI 0.011
Respiratory 0.912
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.694117