80565-30-6|4'-Chloro-[1,1'-biphenyl]-4-carbaldehyde

Introduction

CAS No. :	80565-30-6	MDL No. :	MFCD01631911
Formula :	C13H9ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UXCMNUUPBMYDLJ-UHFFFAOYSA-N
M.W :	216.66	Pubchem ID :	592570
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.28
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	3.82
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	4.33
Consensus Log Po/w :	3.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.0136 mg/ml ; 0.0000629 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.12
Solubility :	0.0163 mg/ml ; 0.0000754 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.49
Solubility :	0.000708 mg/ml ; 0.00000327 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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