3-Hydroxybenzylamine

Introduction

CAS No. :	73604-31-6	MDL No. :	MFCD00798977
Formula :	C7H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JNZYADHPGVZMQK-UHFFFAOYSA-N
M.W :	123.15	Pubchem ID :	735894
Synonyms :	m-Hydroxybenzylamine	Chemical Name :	3-Hydroxybenzylamine

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.14
TPSA :	46.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	8.22 mg/ml ; 0.0667 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	21.3 mg/ml ; 0.173 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	1.86 mg/ml ; 0.0151 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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