(1-Methyl-1H-pyrazol-4-yl)methanamine hydrochloride

Introduction

CAS No. :	1107601-70-6	MDL No. :	MFCD11042229
Formula :	C5H10ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IPJABYVHNXMKEV-UHFFFAOYSA-N
M.W :	147.61	Pubchem ID :	50988496
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.13
TPSA :	43.84 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	0.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	13.7 mg/ml ; 0.0931 mol/l
Class :	Very soluble
Log S (Ali) :	-0.36
Solubility :	64.8 mg/ml ; 0.439 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	24.4 mg/ml ; 0.166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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