Boc-D-Ala(3,3-diphenyl)-OH

Introduction

CAS No. :	143060-31-5	MDL No. :	MFCD00191187
Formula :	C20H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TYJDOLCFYZSNQC-QGZVFWFLSA-N
M.W :	341.40	Pubchem ID :	7019136
Synonyms :		Chemical Name :	Boc-D-Ala(3,3-diphenyl)-OH

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	95.83
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	3.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0177 mg/ml ; 0.0000519 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.26
Solubility :	0.00188 mg/ml ; 0.00000551 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.3
Solubility :	0.0017 mg/ml ; 0.00000499 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.42

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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