Chemoinformaics analysis of CEDR-8(15)-EN-9-ALPHA-OL


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 220.183 nRing 3
Solubility: LogS -4 nHRing 0
Solubility: LogP 3.38 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.62
Synth 5.775
Natural Product Likeliness 3.169
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.004
HIA 0.006
CACO-2 -4.678
MDCK 0.0000274
BBB 0.932
PPB 0.579943
VDSS 1.474
FU 0.348644
CYP1A2-inh 0.054
CYP1A2-sub 0.307
CYP2c19-inh 0.053
CYP2c19-sub 0.841
CYP2c9-inh 0.118
CYP2c9-sub 0.462
CYP2d6-inh 0.013
CYP2d6-sub 0.589
CYP3a4-inh 0.039
CYP3a4-sub 0.213
CL 9.161
T12 0.04
hERG 0.007
Ames 0.005
ROA 0.324
SkinSen 0.031
Carcinogencity 0.043
EI 0.814
Respiratory 0.95
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.856043