(4-(1H-Pyrazol-1-yl)phenyl)methanamine hydrochloride

Introduction

CAS No. :	1107632-13-2	MDL No. :	MFCD11505500
Formula :	C10H12ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QDHICIZBURXCIN-UHFFFAOYSA-N
M.W :	209.68	Pubchem ID :	45286068
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.2
TPSA :	43.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.363 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.831 mg/ml ; 0.00396 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.226 mg/ml ; 0.00108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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