4-(1-Hydroxyethyl)benzamide

Introduction

CAS No. :	1175301-23-1	MDL No. :	MFCD27996717
Formula :	C9H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NIJXHOAJAOIJJZ-UHFFFAOYSA-N
M.W :	165.19	Pubchem ID :	22716490
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.47
TPSA :	63.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	0.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	8.09 mg/ml ; 0.049 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	9.88 mg/ml ; 0.0598 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.39 mg/ml ; 0.0145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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