3'-Methyl-[1,1'-biphenyl]-4-carbaldehyde

Introduction

CAS No. :	400744-83-4	MDL No. :	MFCD03424618
Formula :	C14H12O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LUJIYJCRJKYCRK-UHFFFAOYSA-N
M.W :	196.24	Pubchem ID :	2759813
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.23
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0443 mg/ml ; 0.000226 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0751 mg/ml ; 0.000383 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.25
Solubility :	0.00109 mg/ml ; 0.00000557 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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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