1-Benzyl-1H-pyrazole-4-carbaldehyde

Introduction

CAS No. :	63874-95-3	MDL No. :	MFCD02179567
Formula :	C11H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WOXHPHOZJMLUFE-UHFFFAOYSA-N
M.W :	186.21	Pubchem ID :	6484676
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.36
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.2 mg/ml ; 0.00645 mol/l
Class :	Soluble
Log S (Ali) :	-1.62
Solubility :	4.44 mg/ml ; 0.0238 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.0975 mg/ml ; 0.000524 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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

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