Chemoinformaics analysis of  10-Deacetylcephalomannine


Molecular Weight 789.875 nRot 9
Heavy Atom Molecular Weight 738.467 nRig 39
Exact Molecular Weight 789.336 nRing 6
Solubility: LogS -4.38 nHRing 1
Solubility: LogP 3.369 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 108 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 57 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 51 No. of Saturated Hetero Cycles 1
No. of Carbon atom 43 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 13 No. of Arom Bond 12
nHA 13 APOL 117.342
nHD 5 BPOL 63.0176
QED 0.18
Synth 6.15
Natural Product Likeliness 1.674
NR-PPAR-gamma 0.978
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.24
HIA 0.38
CACO-2 -5.285
MDCK 0.0000319
BBB 0.026
PPB 0.940243
VDSS 0.809
FU 0.0303536
CYP1A2-inh 0.002
CYP1A2-sub 0.086
CYP2c19-inh 0.15
CYP2c19-sub 0.241
CYP2c9-inh 0.352
CYP2c9-sub 0.08
CYP2d6-inh 0.01
CYP2d6-sub 0.098
CYP3a4-inh 0.873
CYP3a4-sub 0.789
CL 6.449
T12 0.024
hERG 0.057
Ames 0.016
ROA 0.972
SkinSen 0.019
Carcinogencity 0.02
EI 0.004
Respiratory 0.036
NR-Aromatase 0.826
Antiviral Yes
Prediction 0.941014