4-Aminobutan-1-ol

Introduction

CAS No. :	13325-10-5	MDL No. :	MFCD00008230
Formula :	C4H11NO	Boiling Point :	-
Linear Structure Formula :	H2NCH2CH2CH2CH2OH	InChI Key :	BLFRQYKZFKYQLO-UHFFFAOYSA-N
M.W :	89.14	Pubchem ID :	25868
Synonyms :	4-Amino-1-butanol

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.21
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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	-0.44
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.08
Solubility :	108.0 mg/ml ; 1.21 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.07
Solubility :	76.6 mg/ml ; 0.859 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	30.5 mg/ml ; 0.342 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:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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