Cyclobutylmethanamine

Introduction

CAS No. :	4415-83-2	MDL No. :	MFCD06212616
Formula :	C5H11N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LQNHRNOPWKZUSN-UHFFFAOYSA-N
M.W :	85.15	Pubchem ID :	409746
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.74
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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	18.6 mg/ml ; 0.218 mol/l
Class :	Very soluble
Log S (Ali) :	-0.69
Solubility :	17.4 mg/ml ; 0.205 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.7
Solubility :	17.1 mg/ml ; 0.201 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:	3,8
Precautionary Statements:	P210-P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	2733
Hazard Statements:	H314-H225	Packing Group:	Ⅱ
GHS Pictogram:

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