1-Methyl-3-phenyl-1H-pyrazole-5-carbaldehyde

Introduction

CAS No. :	864068-96-2	MDL No. :	MFCD08271941
Formula :	C11H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFGHBJQGDDYIKS-UHFFFAOYSA-N
M.W :	186.21	Pubchem ID :	7537629
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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.577 mg/ml ; 0.0031 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	1.71 mg/ml ; 0.00917 mol/l
Class :	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 :	1.88

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

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