Chemoinformaics analysis of 24-methyl-lanost-9(11)-en-3-beta-ol


Molecular Weight 264.372 nRot 0
Heavy Atom Molecular Weight 244.212 nRig 28
Exact Molecular Weight 264.163 nRing 5
Solubility: LogS -3.706 nHRing 4
Solubility: LogP 3.08 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 0 No. of Arom Bond 10
nHA 1 APOL 45.5959
nHD 1 BPOL 22.3441
QED 0.315
Synth 5.072
Natural Product Likeliness 3.149
NR-PPAR-gamma 0.88
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.015
Pgp-sub 0.002
HIA 0.217
CACO-2 -5.51
MDCK 0.00002
BBB 0.739
PPB 0.929512
VDSS 0.489
FU 0.0905277
CYP1A2-inh 0.002
CYP1A2-sub 0.704
CYP2c19-inh 0.004
CYP2c19-sub 0.896
CYP2c9-inh 0.031
CYP2c9-sub 0.141
CYP2d6-inh 0.002
CYP2d6-sub 0.127
CYP3a4-inh 0.207
CYP3a4-sub 0.218
CL 2.314
T12 0.103
hERG 0.002
Ames 0.043
ROA 0.071
SkinSen 0.003
Carcinogencity 0.106
EI 0.016
Respiratory 0.589
NR-Aromatase 0.829
Antiviral Yes
Prediction 0.635884