Chemoinformaics analysis of 12a-Hydroxydalpanol


Molecular Weight 428.437 nRot 3
Heavy Atom Molecular Weight 404.245 nRig 26
Exact Molecular Weight 428.147 nRing 5
Solubility: LogS -4.019 nHRing 3
Solubility: LogP 2.945 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 60.829
nHD 2 BPOL 33.625
QED 0.765
Synth 4.079
Natural Product Likeliness 2.398
NR-PPAR-gamma 0.029
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.642
Pgp-sub 0.003
HIA 0.006
CACO-2 -5.046
MDCK 0.0000197
BBB 0.556
PPB 0.834709
VDSS 0.881
FU 0.117553
CYP1A2-inh 0.071
CYP1A2-sub 0.8
CYP2c19-inh 0.413
CYP2c19-sub 0.841
CYP2c9-inh 0.524
CYP2c9-sub 0.727
CYP2d6-inh 0.064
CYP2d6-sub 0.722
CYP3a4-inh 0.515
CYP3a4-sub 0.8
CL 4.743
T12 0.342
hERG 0.059
Ames 0.198
ROA 0.425
SkinSen 0.507
Carcinogencity 0.587
EI 0.014
Respiratory 0.033
NR-Aromatase 0.693
Antiviral Yes
Prediction 0.823216