1-Isobutyl-1H-pyrazole-4-carbaldehyde

Introduction

CAS No. :	1006333-32-9	MDL No. :	MFCD08559037
Formula :	C8H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HOPKSBAEUKMTHH-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	19576747
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.3
TPSA :	34.89 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	4.53 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	7.99 mg/ml ; 0.0525 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	4.11 mg/ml ; 0.027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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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