1-Cyclobutylhydrazine hydrochloride

Introduction

CAS No. :	158001-21-9	MDL No. :	MFCD06658415
Formula :	C4H11ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQOZZSWECZTDNR-UHFFFAOYSA-N
M.W :	122.60	Pubchem ID :	19432792
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.7
TPSA :	38.05 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 :	Yes
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	-0.01
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	11.9 mg/ml ; 0.0971 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	8.9 mg/ml ; 0.0726 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	55.4 mg/ml ; 0.452 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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