4-Hydroxy-2'-methoxy-5'-(trifluoromethyl)-[1,1'-biphenyl]-3-carbaldehyde

Introduction

CAS No. :	1261953-85-8	MDL No. :	MFCD18314893
Formula :	C15H11F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSDXGQCHJWTQJQ-UHFFFAOYSA-N
M.W :	296.24	Pubchem ID :	53220639
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.78
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	5.05
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	4.25
Consensus Log Po/w :	3.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.012 mg/ml ; 0.0000404 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.74
Solubility :	0.00537 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00151 mg/ml ; 0.00000509 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

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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