4-(1-Methyl-1H-pyrazol-3-yl)benzaldehyde

Introduction

CAS No. :	179055-27-7	MDL No. :	MFCD08669906
Formula :	C11H10N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QWKUTEQPAJGRLZ-UHFFFAOYSA-N
M.W :	186.21	Pubchem ID :	10535545
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.31
TPSA :	34.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.932 mg/ml ; 0.005 mol/l
Class :	Soluble
Log S (Ali) :	-1.7
Solubility :	3.76 mg/ml ; 0.0202 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.101 mg/ml ; 0.000545 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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