2-(Diphenylphosphino)benzaldehyde

Introduction

CAS No. :	50777-76-9	MDL No. :	MFCD00013367
Formula :	C19H15OP	Boiling Point :	No data available
Linear Structure Formula :	C6H4COH(P(C6H5)2)	InChI Key :	DRCPJRZHAJMWOU-UHFFFAOYSA-N
M.W :	290.30	Pubchem ID :	2754316
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.54
TPSA :	30.66 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) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.05
Log Po/w (XLOGP3) :	4.07
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	4.25
Log Po/w (SILICOS-IT) :	5.66
Consensus Log Po/w :	4.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.00774 mg/ml ; 0.0000267 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.42
Solubility :	0.0111 mg/ml ; 0.0000382 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.48
Solubility :	0.00000955 mg/ml ; 0.0000000329 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.64

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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