2,2-Dibenzylpropane-1,3-diol

Introduction

CAS No. :	31952-16-6	MDL No. :	MFCD01112173
Formula :	C17H20O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZLRECYOMFCGTK-UHFFFAOYSA-N
M.W :	256.34	Pubchem ID :	11076067
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.19
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.122 mg/ml ; 0.000477 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.102 mg/ml ; 0.000398 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.44
Solubility :	0.000939 mg/ml ; 0.00000366 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H318	Packing Group:	Ⅲ
GHS Pictogram:

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