3-Aminocyclobutanol

Introduction

CAS No. :	4640-44-2	MDL No. :	MFCD09027510
Formula :	C4H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JLUZCHOYSPEHES-UHFFFAOYSA-N
M.W :	87.12	Pubchem ID :	45789889
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	23.1
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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	-0.78
Log Po/w (WLOGP) :	-0.53
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	-0.12
Consensus Log Po/w :	-0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.11
Solubility :	113.0 mg/ml ; 1.29 mol/l
Class :	Highly soluble
Log S (Ali) :	0.29
Solubility :	169.0 mg/ml ; 1.94 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.51
Solubility :	282.0 mg/ml ; 3.24 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	2735
Hazard Statements:	H314-H227	Packing Group:	Ⅱ
GHS Pictogram:

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