Chemoinformaics analysis of Cephalotaxine,11-hydroxy


Molecular Weight 331.368 nRot 1
Heavy Atom Molecular Weight 310.2 nRig 24
Exact Molecular Weight 331.142 nRing 5
Solubility: LogS -2.792 nHRing 3
Solubility: LogP 0.933 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 49.1727
nHD 2 BPOL 27.9853
QED 0.808
Synth 4.809
Natural Product Likeliness 2.137
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.111
Pgp-sub 0.839
HIA 0.003
CACO-2 -4.88
MDCK 0.0000259
BBB 0.985
PPB 0.429946
VDSS 3.728
FU 0.533484
CYP1A2-inh 0.423
CYP1A2-sub 0.504
CYP2c19-inh 0.148
CYP2c19-sub 0.901
CYP2c9-inh 0.109
CYP2c9-sub 0.476
CYP2d6-inh 0.853
CYP2d6-sub 0.284
CYP3a4-inh 0.779
CYP3a4-sub 0.92
CL 8.388
T12 0.32
hERG 0.206
Ames 0.212
ROA 0.901
SkinSen 0.241
Carcinogencity 0.878
EI 0.014
Respiratory 0.93
NR-Aromatase 0.078
Antiviral Yes
Prediction 0.613667