869468-32-6|(S)-Cbz-3-Amino-3-phenylpropan-1-ol

Introduction

CAS No. :	869468-32-6	MDL No. :	MFCD16658906
Formula :	C17H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	285.34	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.76
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.194 mg/ml ; 0.000681 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0861 mg/ml ; 0.000302 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00131 mg/ml ; 0.00000459 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

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

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