Chemoinformaics analysis of 9,19-Cyclolanostan-3-ol


Molecular Weight 428.745 nRot 5
Heavy Atom Molecular Weight 376.329 nRig 22
Exact Molecular Weight 428.402 nRing 5
Solubility: LogS -6.513 nHRing 0
Solubility: LogP 8.357 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 85.5752
nHD 1 BPOL 52.1668
QED 0.467
Synth 5.253
Natural Product Likeliness 2.876
NR-PPAR-gamma 0.082
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.016
Pgp-sub 0
HIA 0.005
CACO-2 -4.963
MDCK 0.0000118
BBB 0.181
PPB 0.958692
VDSS 1.434
FU 0.0145501
CYP1A2-inh 0.039
CYP1A2-sub 0.175
CYP2c19-inh 0.101
CYP2c19-sub 0.949
CYP2c9-inh 0.171
CYP2c9-sub 0.253
CYP2d6-inh 0.131
CYP2d6-sub 0.188
CYP3a4-inh 0.736
CYP3a4-sub 0.549
CL 9.491
T12 0.026
hERG 0.756
Ames 0.003
ROA 0.084
SkinSen 0.95
Carcinogencity 0.105
EI 0.413
Respiratory 0.897
NR-Aromatase 0.275
Antiviral No
Prediction 0.671074