2,2-Diphenylacetaldehyde

Introduction

CAS No. :	947-91-1	MDL No. :	MFCD00006972
Formula :	C14H12O	Boiling Point :	-
Linear Structure Formula :	(C6H5)2CCHOH	InChI Key :	HLLGFGBLKOIZOM-UHFFFAOYSA-N
M.W :	196.24	Pubchem ID :	13696
Synonyms :		Chemical Name :	2,2-Diphenylacetaldehyde

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.9
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.0963 mg/ml ; 0.000491 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.21 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00239 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine