4-Isopropylbenzaldehyde

Introduction

CAS No. :	122-03-2	MDL No. :	MFCD00006953
Formula :	C10H12O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTWBUQJHJGUZCY-UHFFFAOYSA-N
M.W :	148.20	Pubchem ID :	326
Synonyms :	4-Isopropylbenzaldehyde;Cuminal;Cuminic aldehyde	Chemical Name :	4-Isopropylbenzaldehyde

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.41
TPSA :	17.07 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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.444 mg/ml ; 0.003 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.634 mg/ml ; 0.00428 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.105 mg/ml ; 0.000711 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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