3-Aminopropan-1-ol

Introduction

CAS No. :	156-87-6	MDL No. :	MFCD00008223
Formula :	C3H9NO	Boiling Point :	-
Linear Structure Formula :	OH(CH2)3NH2	InChI Key :	WUGQZFFCHPXWKQ-UHFFFAOYSA-N
M.W :	75.11	Pubchem ID :	9086
Synonyms :		Chemical Name :	3-Aminopropan-1-ol

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	20.4
TPSA :	46.25 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	-1.12
Log Po/w (WLOGP) :	-0.67
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	-0.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.53
Solubility :	256.0 mg/ml ; 3.4 mol/l
Class :	Highly soluble
Log S (Ali) :	0.64
Solubility :	328.0 mg/ml ; 4.36 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.03
Solubility :	70.3 mg/ml ; 0.935 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	2735
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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