Chemoinformaics analysis of 11alphaH-Himachal-4-en-1beta-ol


Molecular Weight 222.372 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 222.198 nRing 2
Solubility: LogS -5.393 nHRing 0
Solubility: LogP 5.074 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 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 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
QED 0.618
Synth 4.175
Natural Product Likeliness 2.541
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.032
Pgp-sub 0.005
HIA 0.004
CACO-2 -4.392
MDCK 0.0000144
BBB 0.467
PPB 0.9626
VDSS 2.683
FU 0.0419
CYP1A2-inh 0.274
CYP1A2-sub 0.853
CYP2c19-inh 0.149
CYP2c19-sub 0.897
CYP2c9-inh 0.309
CYP2c9-sub 0.782
CYP2d6-inh 0.021
CYP2d6-sub 0.599
CYP3a4-inh 0.406
CYP3a4-sub 0.47
CL 4.663
T12 0.078
hERG 0.016
Ames 0.011
ROA 0.558
SkinSen 0.081
Carcinogencity 0.095
EI 0.216
Respiratory 0.924
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.869103