Cyclobutanamine hydrochloride

Introduction

CAS No. :	6291-01-6	MDL No. :	MFCD00034953
Formula :	C4H10ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NFAZOGXQOWEWBM-UHFFFAOYSA-N
M.W :	107.58	Pubchem ID :	12618374
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.9
TPSA :	26.02 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 :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	0.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	7.85 mg/ml ; 0.0729 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	7.88 mg/ml ; 0.0732 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.26
Solubility :	59.5 mg/ml ; 0.553 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.05

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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